Experiment: 4V0Z

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4UWT

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		0.1 M NAMES (PH 7.0), 25% M5K, 12.5% GLYCEROL AND 10 MM COCL2

Crystal Properties
Matthews coefficient	Solvent content
2.02	39.07

Symmetry
Space Group	I 2 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC CCD		2007-02-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-3		ESRF	ID14-3

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	1.7	29.06	97.9	0.07	26.6	6.9		40566		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	1.7	1.73	67.6		0.26	5.8	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	MOLECULAR REPLACEMENT	THROUGHOUT	4UWT	1.7	14.94	38460	2033	97.4	0.1305	0.12909	0.15664	RANDOM	8.69

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			-0.03		0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.846
r_dihedral_angle_4_deg	19.383
r_dihedral_angle_3_deg	12.038
r_dihedral_angle_1_deg	6.258
r_angle_refined_deg	1.317
r_mcangle_it	0.782
r_angle_other_deg	0.781
r_scbond_it	0.644
r_mcbond_it	0.451
r_mcbond_other	0.447

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.846
r_dihedral_angle_4_deg	19.383
r_dihedral_angle_3_deg	12.038
r_dihedral_angle_1_deg	6.258
r_angle_refined_deg	1.317
r_mcangle_it	0.782
r_angle_other_deg	0.781
r_scbond_it	0.644
r_mcbond_it	0.451
r_mcbond_other	0.447
r_chiral_restr	0.081
r_bond_refined_d	0.008
r_gen_planes_refined	0.006
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