7VSO

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5B35

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH MODE		293	25%(W/V) DMPC/CHAPSO BICELLES, 3.2 M REMARK 280 NAH2PO4, 3.5%(W/V) TRIETHYLENE GLYCOL, 180 MM 1,6-HEXANEDIOL, 4 MM HAD16

Crystal Properties
Matthews coefficient	Solvent content
2.84	56.73

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	CCD	MPCCD		2015-11-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	FREE ELECTRON LASER	SACLA BEAMLINE BL3	1.771	SACLA	BL3

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.35	42.9	100	0.991	7.34	206.2		13211

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.35	2.43			0.488

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	5B35	2.35	42.9	12530	650	99.92	0.16025	0.15761	0.20982	RANDOM	79.264

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]
1.64			-1.21		-0.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.44
r_dihedral_angle_3_deg	17.501
r_dihedral_angle_4_deg	16.637
r_long_range_B_refined	10.682
r_scbond_it	8.309
r_mcangle_it	5.992
r_mcbond_it	5.169
r_dihedral_angle_1_deg	4.645
r_angle_refined_deg	1.955
r_chiral_restr	0.116

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.44
r_dihedral_angle_3_deg	17.501
r_dihedral_angle_4_deg	16.637
r_long_range_B_refined	10.682
r_scbond_it	8.309
r_mcangle_it	5.992
r_mcbond_it	5.169
r_dihedral_angle_1_deg	4.645
r_angle_refined_deg	1.955
r_chiral_restr	0.116
r_bond_refined_d	0.017
r_gen_planes_refined	0.009
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded