7ECS

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	295	2.4 M Na malonate pH 7.0

Crystal Properties
Matthews coefficient	Solvent content
4.05	69.61

Symmetry
Space Group	I 2 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS IV++		2016-07-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	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	1.74	39.39	99.9	0.1	0.11	0.99	16.72	7.2		244015

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.74	1.84	99.1		0.83	0.9	0.76	2.39	6.53

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	5XVX	1.74	39.38	231826	12202	99.84	0.14043	0.13924	0.16299	RANDOM	20.459

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]
-1.41			0.36		1.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.773
r_dihedral_angle_4_deg	16.352
r_dihedral_angle_3_deg	12.172
r_dihedral_angle_1_deg	5.942
r_long_range_B_refined	5.926
r_long_range_B_other	5.765
r_scangle_other	4.604
r_scbond_it	3.287
r_scbond_other	3.287
r_mcangle_it	2.329

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.773
r_dihedral_angle_4_deg	16.352
r_dihedral_angle_3_deg	12.172
r_dihedral_angle_1_deg	5.942
r_long_range_B_refined	5.926
r_long_range_B_other	5.765
r_scangle_other	4.604
r_scbond_it	3.287
r_scbond_other	3.287
r_mcangle_it	2.329
r_mcangle_other	2.329
r_angle_refined_deg	2.281
r_mcbond_it	1.882
r_mcbond_other	1.882
r_angle_other_deg	1.154
r_chiral_restr	0.147
r_bond_refined_d	0.025
r_gen_planes_refined	0.013
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