6CXV

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2D0T	PDB entry 2D0T

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH MODE	10	277	0.1 M sodium thiosulfate, 0.1 M CAPS, pH 10, 20% PEG8000

Crystal Properties
Matthews coefficient	Solvent content
2.88	57.29

Symmetry
Space Group	P 21 21 21

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	Mirror	2016-03-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	1.18076	SSRL	BL9-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim 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	2.6	77.57	99.7	0.1	0.13	0.083	0.996	8.7	4.5		34597

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.6	2.72	99.4		1.476	1.931	123.4	0.28	0.9	4.6

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 2D0T	2.6	30	32674	1759	99.26	0.21113	0.20814	0.26576	RANDOM	76.92

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]
-0.76			-3.76		4.52

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.135
r_dihedral_angle_3_deg	13.495
r_dihedral_angle_4_deg	12.895
r_long_range_B_refined	7.115
r_long_range_B_other	7.095
r_dihedral_angle_1_deg	5.726
r_mcangle_it	4.282
r_mcangle_other	4.281
r_scangle_other	3.68
r_mcbond_it	2.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.135
r_dihedral_angle_3_deg	13.495
r_dihedral_angle_4_deg	12.895
r_long_range_B_refined	7.115
r_long_range_B_other	7.095
r_dihedral_angle_1_deg	5.726
r_mcangle_it	4.282
r_mcangle_other	4.281
r_scangle_other	3.68
r_mcbond_it	2.56
r_mcbond_other	2.56
r_scbond_it	2.147
r_scbond_other	2.146
r_angle_refined_deg	1.174
r_angle_other_deg	0.897
r_chiral_restr	0.076
r_bond_refined_d	0.007
r_gen_planes_refined	0.005
r_gen_planes_other	0.002
r_bond_other_d	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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded