Experiment: 2VVZ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2BF6	PDB ENTRY 2BF6

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.4		30% PEG 4000, 0.1M MES PH 6.4

Crystal Properties
Matthews coefficient	Solvent content
2.36	48

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	CCD	RIGAKU SATURN 944			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF

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	2.5	30	95	0.06	27	2.9		36773

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	2.5	2.54	71		0.25	4.6	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2BF6	2.5	30	34868	1830	96.4	0.246	0.243	0.298	RANDOM	37.32

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]
-0.29			0.72		-0.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.184
r_dihedral_angle_4_deg	14.829
r_dihedral_angle_3_deg	14.443
r_dihedral_angle_1_deg	7.367
r_angle_refined_deg	1.145
r_scangle_it	1.063
r_scbond_it	0.642
r_mcangle_it	0.633
r_mcbond_it	0.358
r_nbtor_refined	0.303

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.184
r_dihedral_angle_4_deg	14.829
r_dihedral_angle_3_deg	14.443
r_dihedral_angle_1_deg	7.367
r_angle_refined_deg	1.145
r_scangle_it	1.063
r_scbond_it	0.642
r_mcangle_it	0.633
r_mcbond_it	0.358
r_nbtor_refined	0.303
r_nbd_refined	0.206
r_symmetry_vdw_refined	0.187
r_xyhbond_nbd_refined	0.145
r_symmetry_hbond_refined	0.123
r_chiral_restr	0.081
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
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