Experiment: 2V3G

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2BV9	PDB ENTRY 2BV9

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		CO-CRYSTALLIZED WITH THE LIGAND FROM 0.15 M AMMONIUM SULPHATE, 30% PEG 5K MME BUFFERED TO PH 6.5 WITH MES AND SEEDED

Crystal Properties
Matthews coefficient	Solvent content
1.9	36

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	ADSC CCD	TOROIDAL MIRROR	2006-04-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	1.2	27.4	98	0.05	21.6	4.3		78233		1

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	1.2	1.26	98		0.11	9.7	4.1

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 2BV9	1.2	49.33	72586	3888	97.8	0.117	0.116	0.144	RANDOM	6.4

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]
0.02			-0.03		0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.567
r_dihedral_angle_4_deg	20.338
r_dihedral_angle_3_deg	11.933
r_dihedral_angle_1_deg	6.608
r_scangle_it	3.416
r_scbond_it	2.715
r_angle_other_deg	2.291
r_mcangle_it	1.926
r_mcbond_it	1.724
r_angle_refined_deg	1.533

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.567
r_dihedral_angle_4_deg	20.338
r_dihedral_angle_3_deg	11.933
r_dihedral_angle_1_deg	6.608
r_scangle_it	3.416
r_scbond_it	2.715
r_angle_other_deg	2.291
r_mcangle_it	1.926
r_mcbond_it	1.724
r_angle_refined_deg	1.533
r_symmetry_vdw_other	0.241
r_nbd_other	0.226
r_chiral_restr	0.223
r_nbd_refined	0.219
r_nbtor_refined	0.194
r_xyhbond_nbd_refined	0.181
r_symmetry_hbond_refined	0.136
r_symmetry_vdw_refined	0.117
r_nbtor_other	0.091
r_bond_refined_d	0.014
r_gen_planes_refined	0.01
r_gen_planes_other	0.007
r_bond_other_d	0.002
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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