Experiment: 2VDB

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				26-32% PEG 3350, 50 MM POTASSIUM PHOSPHATE, 0.1 M AMMONIUM PHOSPHATE/POTASSIUM PHOSPHATE

Crystal Properties
Matthews coefficient	Solvent content
2.52	51

Symmetry
Space Group	C 1 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 CCD	TOROIDAL MIRROR	2006-02-17	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	2.5	80.32	99	0.14	12.22	6.33		24847		3.7	58.71

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	2.52	98.3		0.36	1.95	3.69

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 ENTRIES 1E7E AND 1TF0	2.52	94.92	24846	1273	96.7	0.236	0.234	0.28	RANDOM	57.55

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]
-1.891		0.198	2.076		-0.164

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.133
r_dihedral_angle_4_deg	19.905
r_dihedral_angle_3_deg	17.692
r_dihedral_angle_1_deg	6.058
r_mcangle_it	1.385
r_angle_refined_deg	1.371
r_scangle_it	1.277
r_scbond_it	0.865
r_mcbond_it	0.863
r_nbtor_refined	0.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.133
r_dihedral_angle_4_deg	19.905
r_dihedral_angle_3_deg	17.692
r_dihedral_angle_1_deg	6.058
r_mcangle_it	1.385
r_angle_refined_deg	1.371
r_scangle_it	1.277
r_scbond_it	0.865
r_mcbond_it	0.863
r_nbtor_refined	0.32
r_nbd_refined	0.265
r_symmetry_vdw_refined	0.255
r_xyhbond_nbd_refined	0.199
r_chiral_restr	0.094
r_symmetry_hbond_refined	0.033
r_bond_refined_d	0.017
r_gen_planes_refined	0.005
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