6AM8

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5VM5

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.85	298	15-25% PEG3350 and 0.1 M Na HEPES pH 7.85

Crystal Properties
Matthews coefficient	Solvent content
1.99	38.13

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		2017-01-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL12-2	0.9795	SSRL	BL12-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.83	40	99.2	0.036	0.999	11.5	7.3		121628

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.83	1.86	88.3		0.864	0.597	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	5VM5	1.83	40	115028	6031	98.62	0.20307	0.20155	0.23141	RANDOM	39.626

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]
3.44			-0.42		-3.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.675
r_dihedral_angle_4_deg	15.191
r_dihedral_angle_3_deg	13.4
r_dihedral_angle_1_deg	5.957
r_long_range_B_refined	5.362
r_long_range_B_other	5.327
r_angle_refined_deg	1.074
r_angle_other_deg	0.779
r_mcangle_it	0.496
r_mcangle_other	0.496

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.675
r_dihedral_angle_4_deg	15.191
r_dihedral_angle_3_deg	13.4
r_dihedral_angle_1_deg	5.957
r_long_range_B_refined	5.362
r_long_range_B_other	5.327
r_angle_refined_deg	1.074
r_angle_other_deg	0.779
r_mcangle_it	0.496
r_mcangle_other	0.496
r_scangle_other	0.377
r_mcbond_other	0.274
r_mcbond_it	0.273
r_scbond_it	0.208
r_scbond_other	0.207
r_chiral_restr	0.059
r_bond_refined_d	0.005
r_gen_planes_refined	0.004
r_bond_other_d	0.002
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