Experiment: 2VWU

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1JPA	PDB ENTRY 1JPA

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	PROTEIN: 12MG/ML IN 50MM MOPS PH 6.5, 50MM NACL, 1MM DTT RESERVOIR: 25% PEG 5000 MME, 0.1M TRIS PH 7.5, 0.15M MGCL2, 15% GLYCEROL TEMP: 4 DEGREES C SITTING DROP: 2 UL PROTEIN, 0.6 UL RESERVOIR

Crystal Properties
Matthews coefficient	Solvent content
2.4	48.36

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	100	CCD	ADSC CCD	MIRRORS	2004-11-24	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	1.45	56.8	100	0.09	5.44	7.1		19173		2	16.18

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	2.11	100		0.38	1.6	7.15

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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 1JPA	2	56.8	2	19159	986	100	0.177	0.175	0.209	RANDOM	23.29

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]
0.181		-0.812	-0.343		-0.423

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.975
r_dihedral_angle_4_deg	17.178
r_dihedral_angle_3_deg	11.386
r_dihedral_angle_1_deg	5.873
r_scangle_it	2.727
r_scbond_it	1.749
r_angle_refined_deg	1.295
r_mcangle_it	1.267
r_mcbond_it	0.829
r_nbd_refined	0.196

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.975
r_dihedral_angle_4_deg	17.178
r_dihedral_angle_3_deg	11.386
r_dihedral_angle_1_deg	5.873
r_scangle_it	2.727
r_scbond_it	1.749
r_angle_refined_deg	1.295
r_mcangle_it	1.267
r_mcbond_it	0.829
r_nbd_refined	0.196
r_nbtor_refined	0.183
r_xyhbond_nbd_refined	0.149
r_chiral_restr	0.082
r_symmetry_hbond_refined	0.067
r_symmetry_vdw_refined	0.06
r_bond_refined_d	0.011
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