Experiment: 4UZK

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		9.5		0.1 M NACL, 0.1 M LI2SO4, 0.1 M CAPSO PH 9.5, 12.0 %W/V PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.3	45

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M		2014-04-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03		Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.9	142	99.7	0.08	13.9	6.5		62554		-3	31.7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	OTHER	THROUGHOUT	NONE	1.9	77.88	61229	1252	99.56	0.17677	0.1762	0.20365	RANDOM	35.866

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-0.44			0.68		-0.24

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.109
r_dihedral_angle_4_deg	16.452
r_dihedral_angle_3_deg	13.546
r_dihedral_angle_1_deg	6.166
r_mcangle_it	3.374
r_scbond_it	3.277
r_mcbond_it	2.288
r_mcbond_other	2.286
r_angle_refined_deg	1.594
r_angle_other_deg	0.827

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.109
r_dihedral_angle_4_deg	16.452
r_dihedral_angle_3_deg	13.546
r_dihedral_angle_1_deg	6.166
r_mcangle_it	3.374
r_scbond_it	3.277
r_mcbond_it	2.288
r_mcbond_other	2.286
r_angle_refined_deg	1.594
r_angle_other_deg	0.827
r_chiral_restr	0.092
r_bond_refined_d	0.015
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded