6G58

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4A3Q

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION		277	0.1 M Sodium acetate pH 4, 10 %(v/v) MPD

Crystal Properties
Matthews coefficient	Solvent content
3.3	62.71

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-F		2015-09-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	0.979	SLS	X06SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.9	49.4	99	0.13	1	10.7	6.7		95389			28.7

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	1.9	1.96	92		0.45	1.2	6.4

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	4A3Q	1.9	49.4	90599	4787	99.11	0.15224	0.15133	0.16971	RANDOM	34.78

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]
0.23			0.27		-0.5

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.315
r_dihedral_angle_4_deg	15.48
r_dihedral_angle_3_deg	11.828
r_long_range_B_other	6.809
r_long_range_B_refined	6.808
r_dihedral_angle_1_deg	5.94
r_scangle_other	4.906
r_scbond_it	3.234
r_scbond_other	3.232
r_mcangle_other	2.454

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.315
r_dihedral_angle_4_deg	15.48
r_dihedral_angle_3_deg	11.828
r_long_range_B_other	6.809
r_long_range_B_refined	6.808
r_dihedral_angle_1_deg	5.94
r_scangle_other	4.906
r_scbond_it	3.234
r_scbond_other	3.232
r_mcangle_other	2.454
r_mcangle_it	2.451
r_mcbond_it	1.732
r_mcbond_other	1.652
r_angle_refined_deg	1.519
r_angle_other_deg	0.933
r_chiral_restr	0.09
r_bond_refined_d	0.012
r_gen_planes_refined	0.007
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