Experiment: 2VJI

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	3		VAPOR DIFFUSION,HANGING DROP: PROTEIN CONCENTRATION 3MG/ML,5% PEG1500,PH3.0. RESERVOIR: 10% PEG 1500, PH 3.0. DROPLET 3 MICRO LITER: 3 MICRO LITER. CRYO CONDITION:30% PEG1500.

Crystal Properties
Matthews coefficient	Solvent content
2.13	42

Symmetry
Space Group	P 3 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 ZERODUR MIRROR	2001-10-08	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	1.38	20	97.5	0.06	12.7	4.6		115675			14.6

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	1.38	1.43	90.2		0.26	5.1	4

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	SAD	THROUGHOUT	NONE	1.38	20	108474	5722	98.8	0.151	0.15	0.18	RANDOM	11.6

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]
0.71	0.35		0.71		-1.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.59
r_dihedral_angle_4_deg	13.324
r_dihedral_angle_3_deg	10.089
r_dihedral_angle_1_deg	4.767
r_angle_refined_deg	1.499
r_angle_other_deg	0.813
r_symmetry_vdw_other	0.197
r_nbd_other	0.196
r_nbd_refined	0.191
r_nbtor_refined	0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.59
r_dihedral_angle_4_deg	13.324
r_dihedral_angle_3_deg	10.089
r_dihedral_angle_1_deg	4.767
r_angle_refined_deg	1.499
r_angle_other_deg	0.813
r_symmetry_vdw_other	0.197
r_nbd_other	0.196
r_nbd_refined	0.191
r_nbtor_refined	0.18
r_symmetry_hbond_refined	0.169
r_symmetry_vdw_refined	0.146
r_xyhbond_nbd_refined	0.14
r_chiral_restr	0.089
r_nbtor_other	0.083
r_bond_refined_d	0.009
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	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_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded