Experiment: 6D06

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1ZY7

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1 M MES:NaOH pH 6.5, 14% PEG 20,000

Crystal Properties
Matthews coefficient	Solvent content
2.6	57.76

Symmetry
Space Group	C 1 2 1

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		2017-02-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL12-2	0.97946	SSRL	BL12-2

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	2.55	106	97.4	0.063	0.998	15.27	3.44		37329

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.55	2.62	98.1		0.723	0.736	2.07	3.5

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	1ZY7	2.55	105.96	35463	1862	97.67	0.19334	0.19012	0.25518	RANDOM	64.39

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]
2.05		1.2	-4.83		0.47

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.143
r_dihedral_angle_4_deg	20.478
r_dihedral_angle_3_deg	16.634
r_long_range_B_refined	9.171
r_long_range_B_other	9.171
r_dihedral_angle_1_deg	7.166
r_scangle_other	7.055
r_mcangle_it	7.002
r_mcangle_other	7.001
r_scbond_it	4.817

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.143
r_dihedral_angle_4_deg	20.478
r_dihedral_angle_3_deg	16.634
r_long_range_B_refined	9.171
r_long_range_B_other	9.171
r_dihedral_angle_1_deg	7.166
r_scangle_other	7.055
r_mcangle_it	7.002
r_mcangle_other	7.001
r_scbond_it	4.817
r_scbond_other	4.815
r_mcbond_it	4.698
r_mcbond_other	4.695
r_angle_refined_deg	1.739
r_angle_other_deg	1.101
r_chiral_restr	0.089
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