Experiment: 5JVB

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3P7I

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.2	290	0.2 M NaCl, 0.1 M phosphate-citrate buffer pH 4.2 and 20 % PEG 8000

Crystal Properties
Matthews coefficient	Solvent content
2.01	38.7

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	PIXEL	DECTRIS PILATUS3 6M		2014-05-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24	0.96861	Diamond	I24

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	1.95	47.96	97.2	0.081	0.994	7.3	3.6		35004

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.95	2	98.9		1.3	3.7

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	3P7I	1.95	47.96	33184	1802	97.01	0.21762	0.21499	0.26654	RANDOM	42.988

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]
-0.53		-0.1	0.76		-0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.183
r_dihedral_angle_4_deg	21.894
r_dihedral_angle_3_deg	15.65
r_long_range_B_refined	7.018
r_long_range_B_other	7.004
r_dihedral_angle_1_deg	6.566
r_scangle_other	4.818
r_mcangle_it	3.992
r_mcangle_other	3.991
r_scbond_it	2.965

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.183
r_dihedral_angle_4_deg	21.894
r_dihedral_angle_3_deg	15.65
r_long_range_B_refined	7.018
r_long_range_B_other	7.004
r_dihedral_angle_1_deg	6.566
r_scangle_other	4.818
r_mcangle_it	3.992
r_mcangle_other	3.991
r_scbond_it	2.965
r_scbond_other	2.964
r_mcbond_it	2.658
r_mcbond_other	2.657
r_angle_refined_deg	1.477
r_angle_other_deg	0.946
r_chiral_restr	0.084
r_bond_refined_d	0.011
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.002
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