Experiment: 4UZ1

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6		1.5 M AMMONIUM SULPHATE, 0.1 M SODIUM ACETATE PH 4.6

Crystal Properties
Matthews coefficient	Solvent content
1.9	34

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 PIXEL		2012-12-07	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	1.4	77	98	0.05	14.1	3.5		63440		-3	12.6

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	1.4	51.89	62077	995	97.39	0.14447	0.14387	0.18045	RANDOM	18.766

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]
0.66			-0.29		-0.38

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	32.875
r_dihedral_angle_2_deg	31.848
r_dihedral_angle_4_deg	16.339
r_sphericity_bonded	12.948
r_dihedral_angle_3_deg	12.14
r_dihedral_angle_1_deg	6.277
r_scbond_it	4.622
r_rigid_bond_restr	3.229
r_mcangle_it	2.845
r_mcbond_it	2.56

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	32.875
r_dihedral_angle_2_deg	31.848
r_dihedral_angle_4_deg	16.339
r_sphericity_bonded	12.948
r_dihedral_angle_3_deg	12.14
r_dihedral_angle_1_deg	6.277
r_scbond_it	4.622
r_rigid_bond_restr	3.229
r_mcangle_it	2.845
r_mcbond_it	2.56
r_mcbond_other	2.555
r_angle_refined_deg	1.567
r_angle_other_deg	0.877
r_chiral_restr	0.102
r_bond_refined_d	0.013
r_gen_planes_refined	0.009
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