2VZP

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
1.84	49.55

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	113	CCD	ADSC CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X8C		NSLS	X8C

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	1.05	15	98.9	0.08	13.3	6.2		117896		2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.05	1.11	98		0.46	3.2	5

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	SAD	THROUGHOUT	NONE	1.05	81.65	111888	5894	98.7	0.129	0.127	0.149	RANDOM	6.14

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]
-0.01			0.31		-0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.183
r_dihedral_angle_4_deg	11.905
r_dihedral_angle_3_deg	10.858
r_dihedral_angle_1_deg	6.885
r_scangle_it	4.088
r_scbond_it	3.212
r_mcangle_it	2.733
r_angle_refined_deg	1.93
r_mcbond_it	1.904
r_angle_other_deg	1.142

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.183
r_dihedral_angle_4_deg	11.905
r_dihedral_angle_3_deg	10.858
r_dihedral_angle_1_deg	6.885
r_scangle_it	4.088
r_scbond_it	3.212
r_mcangle_it	2.733
r_angle_refined_deg	1.93
r_mcbond_it	1.904
r_angle_other_deg	1.142
r_nbd_refined	0.279
r_symmetry_vdw_other	0.274
r_symmetry_hbond_refined	0.255
r_nbd_other	0.241
r_xyhbond_nbd_refined	0.203
r_chiral_restr	0.192
r_nbtor_refined	0.179
r_symmetry_vdw_refined	0.113
r_nbtor_other	0.097
r_bond_refined_d	0.018
r_gen_planes_refined	0.011
r_gen_planes_other	0.004
r_bond_other_d	0.002
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded