Experiment: 2VZU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		291	mother liquor containing 18% polyethylene glycol 2000 monomethylether, 20 mM CdSO4, and 100 mM Tris-HCl, pH 7.5,

Crystal Properties
Matthews coefficient	Solvent content
2.48	50.09

Symmetry
Space Group	P 1 21 1

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	2.1	20	99.7	0.12	9.2	3.4		105174		2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	2.1	40	105174	5547	99.7	0.174	0.172	0.207	RANDOM	12.31

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]
-0.21		-0.09	0.44		-0.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.323
r_dihedral_angle_4_deg	18.878
r_dihedral_angle_3_deg	14.865
r_dihedral_angle_1_deg	9.986
r_scangle_it	3.132
r_scbond_it	2.215
r_angle_refined_deg	1.696
r_mcangle_it	1.264
r_mcbond_it	0.812
r_nbtor_refined	0.301

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.323
r_dihedral_angle_4_deg	18.878
r_dihedral_angle_3_deg	14.865
r_dihedral_angle_1_deg	9.986
r_scangle_it	3.132
r_scbond_it	2.215
r_angle_refined_deg	1.696
r_mcangle_it	1.264
r_mcbond_it	0.812
r_nbtor_refined	0.301
r_symmetry_vdw_refined	0.244
r_nbd_refined	0.205
r_symmetry_hbond_refined	0.134
r_xyhbond_nbd_refined	0.132
r_chiral_restr	0.129
r_bond_refined_d	0.017
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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