|||)) Welcome to CPL M0.15.9 |||\\ Renz Research, Inc. Direct cell parameters: 83.322, 172.427, 148.108, 90.0, 89.99, 90.0 Space group: P21 Without information from self-rotation: Possible number of molecules in an asymmetric unit: 28.0 Solvent content (%): 49.7567096676 Matthew's coefficient (A^3/Da): 2.3639129391 Possible number of molecules in an asymmetric unit: 27.0 Solvent content (%): 51.5511128938 Matthew's coefficient (A^3/Da): 2.45146527018 Possible number of molecules in an asymmetric unit: 29.0 Solvent content (%): 47.9623064415 Matthew's coefficient (A^3/Da): 2.28239869982 Possible number of molecules in an asymmetric unit: 26.0 Solvent content (%): 53.3455161199 Matthew's coefficient (A^3/Da): 2.54575239595 Possible number of molecules in an asymmetric unit: 30.0 Solvent content (%): 46.1679032153 Matthew's coefficient (A^3/Da): 2.20631874316 Possible number of molecules in an asymmetric unit: 25.0 Solvent content (%): 55.1399193461 Matthew's coefficient (A^3/Da): 2.64758249179 Possible number of molecules in an asymmetric unit: 31.0 Solvent content (%): 44.3734999892 Matthew's coefficient (A^3/Da): 2.1351471708 Possible number of molecules in an asymmetric unit: 24.0 Solvent content (%): 56.9343225722 Matthew's coefficient (A^3/Da): 2.75789842895 Possible number of molecules in an asymmetric unit: 32.0 Solvent content (%): 42.579096763 Matthew's coefficient (A^3/Da): 2.06842382171 Possible number of molecules in an asymmetric unit: 23.0 Solvent content (%): 58.7287257984 Matthew's coefficient (A^3/Da): 2.87780705629 Possible number of molecules in an asymmetric unit: 33.0 Solvent content (%): 40.7846935368 Matthew's coefficient (A^3/Da): 2.00574431196 Possible number of molecules in an asymmetric unit: 22.0 Solvent content (%): 60.5231290246 Matthew's coefficient (A^3/Da): 3.00861646794 Possible number of molecules in an asymmetric unit: 34.0 Solvent content (%): 38.9902903107 Matthew's coefficient (A^3/Da): 1.9467518322 Possible number of molecules in an asymmetric unit: 21.0 Solvent content (%): 62.3175322507 Matthew's coefficient (A^3/Da): 3.1518839188 Possible number of molecules in an asymmetric unit: 35.0 Solvent content (%): 37.1958870845 Matthew's coefficient (A^3/Da): 1.89113035128 Possible number of molecules in an asymmetric unit: 20.0 Solvent content (%): 64.1119354769 Matthew's coefficient (A^3/Da): 3.30947811474 Possible number of molecules in an asymmetric unit: 36.0 Solvent content (%): 35.4014838584 Matthew's coefficient (A^3/Da): 1.83859895263 Possible number of molecules in an asymmetric unit: 19.0 Solvent content (%): 65.906338703 Matthew's coefficient (A^3/Da): 3.48366117341 Possible number of molecules in an asymmetric unit: 37.0 Solvent content (%): 33.6070806322 Matthew's coefficient (A^3/Da): 1.78890708905 Possible number of molecules in an asymmetric unit: 18.0 Solvent content (%): 67.7007419292 Matthew's coefficient (A^3/Da): 3.67719790526 Possible number of molecules in an asymmetric unit: 38.0 Solvent content (%): 31.8126774061 Matthew's coefficient (A^3/Da): 1.7418305867 Possible number of molecules in an asymmetric unit: 17.0 Solvent content (%): 69.4951451553 Matthew's coefficient (A^3/Da): 3.8935036644 Possible number of molecules in an asymmetric unit: 39.0 Solvent content (%): 30.0182741799 Matthew's coefficient (A^3/Da): 1.69716826397 SOURCE: cpl.io.reflection.__init__ TYPE: result ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Reflection file: ./r1m5qsf.ent.hkl ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ label phys type math type default H index mean None K index mean None L index mean None F linear mean None sigma(F) linear spread 0 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 96552 reflections loaded in. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Loading the Space-group Database ... __________ \ ____ / \ \ / / \ \/ / \ / \/ Yield! .................................................... File /home/renz/code/ccl/lib/symlib is open for read. ............................................................... The space-group #4 is loaded. File /home/renz/code/ccl/lib/symlib read. SOURCE: cpl.Patterson.selfRotation.function.__srf TYPE: general ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Self-rotation function Data file: ./r1m5qsf.ent.hkl Integration radius (A): 21.4515582504 Resolution (A): 21.4515582504, 3.67951256439 Section normal: b* Polar angle interval: 2 Kappa angle interval: 1 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SOURCE: cpl.ncs.rotational.symmetry.nasymm TYPE: result ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Self-rotation peak(s) found rank psi phi kappa orientation cosine 0.9950 90.0 90.1 180.0 1.0000 0.0000 -0.0019 0.9500 90.0 90.1 51.4 1.0000 0.0000 -0.0019 0.9500 25.4 0.1 180.0 0.0008 0.9033 0.4289 0.9500 90.0 90.0 51.4 1.0000 0.0000 -0.0002 0.9500 25.4 0.0 180.0 0.0001 0.9033 0.4289 0.9500 90.0 90.0 51.4 1.0000 0.0000 -0.0002 0.9500 25.4 0.0 180.0 0.0001 0.9033 0.4289 0.9500 90.0 270.0 51.4 -1.0000 0.0000 0.0002 0.9500 154.6 0.0 180.0 0.0001 -0.9033 0.4289 0.9500 90.0 270.0 51.4 -1.0000 0.0000 0.0002 0.9500 154.6 0.0 180.0 0.0001 -0.9033 0.4289 0.9490 90.0 90.1 128.6 1.0000 0.0000 -0.0019 0.9490 115.7 180.1 180.0 -0.0017 -0.4337 -0.9011 0.9490 90.0 270.0 128.6 -1.0000 0.0000 0.0002 0.9490 115.6 0.0 180.0 0.0002 -0.4321 0.9018 0.9490 90.0 270.0 128.6 -1.0000 0.0000 0.0002 0.9490 64.4 180.0 180.0 -0.0002 0.4321 -0.9018 0.9490 90.0 90.0 128.6 1.0000 0.0000 -0.0002 0.9490 64.4 0.0 180.0 0.0002 0.4321 0.9018 0.9490 90.0 90.0 128.6 1.0000 0.0000 -0.0002 0.9490 115.6 180.0 180.0 -0.0002 -0.4321 -0.9018 0.9280 90.0 89.8 90.0 1.0000 0.0000 0.0033 0.9280 44.7 359.8 180.0 -0.0023 0.7108 0.7034 Note: The polar angles psi and phi are pole-dependent. In monoclinic crystal system, b/b*/y-axis is the default pole; in other crystal systems, c*/z-axis is the default pole. User selection may override the default. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SOURCE: cpl.ncs.rotational.symmetry.nasymm TYPE: result ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Rotation symmetry found fold occurrence 2 12 7 5 14 5 4 1 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Possible number of molecules in an asymmetric unit: 28.0 Solvent content (%): 49.7567096676 Matthew's coefficient (A^3/Da): 2.3639129391