4V3C

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				6.7 MG/ML PROTEIN CONCENTRATION 0.1M SODIUM CITRATE, 20% W/V PEG 3000, PH 5.5

Crystal Properties
Matthews coefficient	Solvent content
2.8	56

Symmetry
Space Group	P 65

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	1.84	96	99.5	0.06	18.8	7.7		44015		1.8

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	1.84	1.92	99.6		0.77	1.8	7.8

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 4V2U	1.84	96	38225	2006	99.65	0.17503	0.17277	0.21796	RANDOM	40.935

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]
0.92	0.46		0.92		-2.98

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.132
r_dihedral_angle_3_deg	16.006
r_dihedral_angle_4_deg	13.598
r_dihedral_angle_1_deg	6.762
r_mcangle_it	4.284
r_scbond_it	4.146
r_mcbond_it	3.131
r_mcbond_other	3.124
r_angle_refined_deg	1.676
r_angle_other_deg	0.829

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.132
r_dihedral_angle_3_deg	16.006
r_dihedral_angle_4_deg	13.598
r_dihedral_angle_1_deg	6.762
r_mcangle_it	4.284
r_scbond_it	4.146
r_mcbond_it	3.131
r_mcbond_other	3.124
r_angle_refined_deg	1.676
r_angle_other_deg	0.829
r_chiral_restr	0.102
r_bond_refined_d	0.014
r_gen_planes_refined	0.008
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_mcangle_other
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