Experiment: 4UZ6

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		20 %W/V PEG3350, 0.2 M AMMONIUM SULFATE 20MM SOS, pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.6	53

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		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	1.9	34.4	99.2	0.09	7.7	3.9		72075		-3	27.6

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	97.9	70963	1038	98.87	0.19518	0.19455	0.23513	RANDOM	38.157

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]
2.32			0.13		-2.45

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.456
r_dihedral_angle_4_deg	21.442
r_dihedral_angle_3_deg	15.363
r_dihedral_angle_1_deg	6.6
r_mcangle_it	3.224
r_scbond_it	3.222
r_mcbond_it	2.075
r_mcbond_other	2.071
r_angle_refined_deg	1.744
r_angle_other_deg	0.867

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.456
r_dihedral_angle_4_deg	21.442
r_dihedral_angle_3_deg	15.363
r_dihedral_angle_1_deg	6.6
r_mcangle_it	3.224
r_scbond_it	3.222
r_mcbond_it	2.075
r_mcbond_other	2.071
r_angle_refined_deg	1.744
r_angle_other_deg	0.867
r_chiral_restr	0.103
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