Experiment: 4V38

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4V2U	PDB ENTRY 4V2U

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				5.2 MG/ML OF PROTEIN 0.1M SUCCINIC ACID, 15% W/V PEG 3350, PH 7.0

Crystal Properties
Matthews coefficient	Solvent content
2.6	53

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	PIXEL	DECTRIS PILATUS 6M		2014-05-09	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	1.83	75	98	0.06	11.9	4.7		40997		1.4

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	1.83	1.9	87.3		0.87	1.4	3.6

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 4V2U	1.96	74.65	32268	1635	99.38	0.193	0.19041	0.24413	RANDOM	43.776

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		-0.26	-1.18		1.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.101
r_dihedral_angle_3_deg	15.5
r_dihedral_angle_4_deg	14.74
r_long_range_B_refined	7.955
r_long_range_B_other	7.95
r_dihedral_angle_1_deg	6.631
r_scangle_other	6.228
r_mcangle_it	4.461
r_mcangle_other	4.46
r_scbond_it	4.004

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.101
r_dihedral_angle_3_deg	15.5
r_dihedral_angle_4_deg	14.74
r_long_range_B_refined	7.955
r_long_range_B_other	7.95
r_dihedral_angle_1_deg	6.631
r_scangle_other	6.228
r_mcangle_it	4.461
r_mcangle_other	4.46
r_scbond_it	4.004
r_scbond_other	4.003
r_mcbond_it	3.345
r_mcbond_other	3.338
r_angle_refined_deg	1.535
r_angle_other_deg	0.802
r_chiral_restr	0.092
r_bond_refined_d	0.013
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded