5WMX

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	10	277	100 mM Sodium thiosulfate, 100 mM pH 10.0 CAPS buffer, and 20% (w/v) PEG 8000

Crystal Properties
Matthews coefficient	Solvent content
3.05	59.68

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	2016-03-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.9794	SSRL	BL9-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	2.69	39.1	99.6	0.068	0.033	1	12.8	5.9		31517

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.69	2.76	98.3		1.75	0.85	0.44	0.9	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	2D0T	2.69	39.1	29358	1988	99.11	0.21698	0.21448	0.25415	RANDOM	99.372

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]
0.16			-3.47		3.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.641
r_dihedral_angle_4_deg	12.549
r_dihedral_angle_3_deg	12.385
r_dihedral_angle_1_deg	5.034
r_long_range_B_refined	3.601
r_long_range_B_other	3.595
r_mcangle_it	1.528
r_mcangle_other	1.528
r_scangle_other	1.125
r_angle_refined_deg	1.042

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.641
r_dihedral_angle_4_deg	12.549
r_dihedral_angle_3_deg	12.385
r_dihedral_angle_1_deg	5.034
r_long_range_B_refined	3.601
r_long_range_B_other	3.595
r_mcangle_it	1.528
r_mcangle_other	1.528
r_scangle_other	1.125
r_angle_refined_deg	1.042
r_angle_other_deg	0.853
r_mcbond_it	0.839
r_mcbond_other	0.839
r_scbond_it	0.65
r_scbond_other	0.65
r_chiral_restr	0.067
r_bond_refined_d	0.007
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	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