2VCE

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				25 % (W/V) PEG 3350, 0.1 M TRIS PH 8.5

Crystal Properties
Matthews coefficient	Solvent content
2.41	49

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	CCD	ADSC CCD		2006-05-20	M	SINGLE WAVELENGTH

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

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	1.9	19.67	99.5	0.08	18.8	2.9		37280		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	1.9	1.97	99.5		0.37	4	2.8

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 2VCH	1.9	19.67	35036	1865	99	0.16	0.158	0.198	RANDOM	17.88

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]
-0.25		-0.26	1.1		-1.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.699
r_dihedral_angle_4_deg	17.503
r_dihedral_angle_3_deg	14.419
r_dihedral_angle_1_deg	6.485
r_scangle_it	3.705
r_scbond_it	2.574
r_angle_refined_deg	1.647
r_mcangle_it	1.611
r_mcbond_it	1.019
r_nbtor_refined	0.311

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.699
r_dihedral_angle_4_deg	17.503
r_dihedral_angle_3_deg	14.419
r_dihedral_angle_1_deg	6.485
r_scangle_it	3.705
r_scbond_it	2.574
r_angle_refined_deg	1.647
r_mcangle_it	1.611
r_mcbond_it	1.019
r_nbtor_refined	0.311
r_nbd_refined	0.209
r_symmetry_vdw_refined	0.205
r_xyhbond_nbd_refined	0.152
r_symmetry_hbond_refined	0.132
r_chiral_restr	0.111
r_bond_refined_d	0.018
r_gen_planes_refined	0.007
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