6CXU

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	57.24

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)	Rpim I (All)	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	2.49	30	100	0.093	0.037	12	8.2		39398

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	2.49	2.59	100		2.96	1.18	0.497	0.8	8.3

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	2.49	30	37294	1993	99.79	0.20368	0.2012	0.24955	RANDOM	90.902

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]
1.08			-5.11		4.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.202
r_dihedral_angle_4_deg	14.239
r_dihedral_angle_3_deg	13.471
r_long_range_B_refined	7.496
r_long_range_B_other	7.496
r_dihedral_angle_1_deg	5.467
r_mcangle_it	5.095
r_mcangle_other	5.094
r_scangle_other	4.606
r_mcbond_it	3.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.202
r_dihedral_angle_4_deg	14.239
r_dihedral_angle_3_deg	13.471
r_long_range_B_refined	7.496
r_long_range_B_other	7.496
r_dihedral_angle_1_deg	5.467
r_mcangle_it	5.095
r_mcangle_other	5.094
r_scangle_other	4.606
r_mcbond_it	3.11
r_mcbond_other	3.103
r_scbond_it	2.749
r_scbond_other	2.749
r_angle_refined_deg	1.146
r_angle_other_deg	0.894
r_chiral_restr	0.073
r_bond_refined_d	0.007
r_gen_planes_refined	0.004
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