Experiment: 4UZ5

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		10 %W/V PEG4000, 0.01 M CACL2, 0.05 M NACACOD PH 6.0, 0.20 M KCL, 1 MM HEPARIN HEXAMER

Crystal Properties
Matthews coefficient	Solvent content
2.5	52

Symmetry
Space Group	P 41 3 2

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		2014-05-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04		Diamond	I04

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	2.1	69	100	0.11	18.3	12.8		27077		-3	39.9

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	2.1	97.87	25980	1046	99.96	0.18936	0.18746	0.2371	RANDOM	43.492

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.152
r_dihedral_angle_4_deg	18.033
r_dihedral_angle_3_deg	13.178
r_dihedral_angle_1_deg	6.216
r_mcangle_it	3.398
r_scbond_it	3.38
r_mcbond_it	2.266
r_mcbond_other	2.257
r_angle_refined_deg	1.504
r_angle_other_deg	0.817

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.152
r_dihedral_angle_4_deg	18.033
r_dihedral_angle_3_deg	13.178
r_dihedral_angle_1_deg	6.216
r_mcangle_it	3.398
r_scbond_it	3.38
r_mcbond_it	2.266
r_mcbond_other	2.257
r_angle_refined_deg	1.504
r_angle_other_deg	0.817
r_chiral_restr	0.083
r_bond_refined_d	0.013
r_gen_planes_refined	0.007
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