4D1J

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3U7V	PDB ENTRY 3U7V

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		2.8 M SODIUM ACETATE PH 7.0

Crystal Properties
Matthews coefficient	Solvent content
2.7	54.4

Symmetry
Space Group	P 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		2013-05-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03		Diamond	I03

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	1.8	50	97.1	0.05	9.8	2.2		466658		-3.7	20.1

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	1.8	1.83	95.8		0.57	1.4	2.1

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 3U7V	1.8	116.11	443137	23426	97.08	0.17286	0.17169	0.19482	RANDOM	28.627

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]
1.4	0.13	0.64	-0.35	0.21	-1.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.442
r_dihedral_angle_4_deg	20.418
r_dihedral_angle_3_deg	13.394
r_dihedral_angle_1_deg	6.608
r_scangle_it	3.86
r_mcangle_it	2.814
r_scbond_it	2.537
r_mcbond_it	1.952
r_mcbond_other	1.952
r_angle_refined_deg	1.466

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.442
r_dihedral_angle_4_deg	20.418
r_dihedral_angle_3_deg	13.394
r_dihedral_angle_1_deg	6.608
r_scangle_it	3.86
r_mcangle_it	2.814
r_scbond_it	2.537
r_mcbond_it	1.952
r_mcbond_other	1.952
r_angle_refined_deg	1.466
r_angle_other_deg	1.272
r_symmetry_vdw_refined	0.308
r_symmetry_vdw_other	0.287
r_nbd_refined	0.271
r_nbd_other	0.183
r_nbtor_refined	0.183
r_xyhbond_nbd_refined	0.135
r_xyhbond_nbd_other	0.135
r_metal_ion_refined	0.123
r_symmetry_hbond_refined	0.114
r_chiral_restr	0.091
r_nbtor_other	0.088
r_symmetry_metal_ion_refined	0.073
r_bond_refined_d	0.011
r_gen_planes_refined	0.009
r_bond_other_d	0.007
r_gen_planes_other	0.005
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_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