Experiment: 6B82

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4R1Z

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		299	rfere

Crystal Properties
Matthews coefficient	Solvent content
3.07	59.93

Symmetry
Space Group	P 41 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2017-01-31	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-F	0.97872	APS	21-ID-F

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	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	3.03	51.26	99.8	0.119	0.128	0.047	14	7.2		26303

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.03	3.11	99.7		0.959	1.03	0.371	2	7.4

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	4R1Z	3.03	51.26	24918	1330	99.56	0.19611	0.19295	0.25498	RANDOM	77.028

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]
2.24			2.24		-4.48

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.593
r_dihedral_angle_3_deg	16.422
r_dihedral_angle_4_deg	15.644
r_long_range_B_refined	10.494
r_long_range_B_other	10.494
r_scangle_other	7.733
r_mcangle_it	7.317
r_mcangle_other	7.316
r_dihedral_angle_1_deg	6.736
r_scbond_it	5.038

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.593
r_dihedral_angle_3_deg	16.422
r_dihedral_angle_4_deg	15.644
r_long_range_B_refined	10.494
r_long_range_B_other	10.494
r_scangle_other	7.733
r_mcangle_it	7.317
r_mcangle_other	7.316
r_dihedral_angle_1_deg	6.736
r_scbond_it	5.038
r_scbond_other	5.038
r_mcbond_it	4.826
r_mcbond_other	4.802
r_angle_refined_deg	1.567
r_angle_other_deg	1.03
r_chiral_restr	0.088
r_bond_refined_d	0.011
r_gen_planes_refined	0.006
r_gen_planes_other	0.003
r_bond_other_d	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