2WRA

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				80% OF THE INITIAL PRECIPITANT SOLUTION (30% PEG IN 0.2M AMMONIUM SULPHATE)

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.17

Symmetry
Space Group	P 31 2 1

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 QUANTUM 315r	MIRRORS	2006-06-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	1.1	57.45	96.5	0.05	16.8	4		47704		2.4

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	1.1	1.16	79.8		0.22	2.4	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2VNV	1.1	57.45	43671	2303	96.38	0.14499	0.14355	0.173	RANDOM	10.224

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]
0.12	0.06		0.12		-0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.935
r_dihedral_angle_4_deg	13.552
r_dihedral_angle_3_deg	11.61
r_sphericity_free	9.616
r_dihedral_angle_1_deg	8.018
r_scangle_it	4.56
r_sphericity_bonded	4.126
r_scbond_it	3.379
r_mcangle_it	2.851
r_angle_refined_deg	2.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.935
r_dihedral_angle_4_deg	13.552
r_dihedral_angle_3_deg	11.61
r_sphericity_free	9.616
r_dihedral_angle_1_deg	8.018
r_scangle_it	4.56
r_sphericity_bonded	4.126
r_scbond_it	3.379
r_mcangle_it	2.851
r_angle_refined_deg	2.01
r_mcbond_it	1.902
r_rigid_bond_restr	1.655
r_angle_other_deg	1.551
r_mcbond_other	0.816
r_chiral_restr	0.134
r_bond_refined_d	0.018
r_gen_planes_refined	0.01
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_other
r_long_range_B_refined
r_long_range_B_other