Experiment: 2VZT

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
2.5	50.47

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	2.2	20	99	0.15	9.8	4.9		91212		2

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	2.2	40	91212	4801	98.9	0.178	0.175	0.218	RANDOM	11.51

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]
-0.19		-0.12	0.42		-0.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.683
r_dihedral_angle_4_deg	19.745
r_dihedral_angle_3_deg	15.436
r_dihedral_angle_1_deg	9.872
r_scangle_it	2.828
r_scbond_it	1.96
r_angle_refined_deg	1.645
r_mcangle_it	1.138
r_mcbond_it	0.698
r_nbtor_refined	0.301

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.683
r_dihedral_angle_4_deg	19.745
r_dihedral_angle_3_deg	15.436
r_dihedral_angle_1_deg	9.872
r_scangle_it	2.828
r_scbond_it	1.96
r_angle_refined_deg	1.645
r_mcangle_it	1.138
r_mcbond_it	0.698
r_nbtor_refined	0.301
r_symmetry_vdw_refined	0.262
r_nbd_refined	0.206
r_symmetry_hbond_refined	0.16
r_xyhbond_nbd_refined	0.134
r_chiral_restr	0.123
r_bond_refined_d	0.016
r_gen_planes_refined	0.006
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