Experiment: 6CCF

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2ZV2	PDB entry 2ZV2

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	280	33% PEG2000 MME, 0.1 M potassium thiocyanate, 0.1 M CHC buffer, pH 7.5, cryoprotectant: 30% polyethylene glycol

Crystal Properties
Matthews coefficient	Solvent content
2.49	50.55

Symmetry
Space Group	P 1 21 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 EIGER X 16M		2017-06-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-E	0.979180	APS	24-ID-E

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	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	2.1	19.87	99.5	0.1	0.124	0.073	0.996	9.8	5.2		37282

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.1	2.16	99.8		0.847	1.077	0.656	0.576	1.7	4.7

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 2ZV2	2.1	19.87	35378	1885	99.41	0.21218	0.21049	0.24384	RANDOM	34.479

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]
-0.78		-2	0.62		0.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.414
r_dihedral_angle_4_deg	18.59
r_dihedral_angle_3_deg	12.405
r_dihedral_angle_1_deg	5.787
r_long_range_B_refined	5.295
r_long_range_B_other	5.294
r_mcangle_it	3.103
r_mcangle_other	3.103
r_scangle_other	3.094
r_mcbond_it	1.874

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.414
r_dihedral_angle_4_deg	18.59
r_dihedral_angle_3_deg	12.405
r_dihedral_angle_1_deg	5.787
r_long_range_B_refined	5.295
r_long_range_B_other	5.294
r_mcangle_it	3.103
r_mcangle_other	3.103
r_scangle_other	3.094
r_mcbond_it	1.874
r_mcbond_other	1.874
r_scbond_it	1.873
r_scbond_other	1.861
r_angle_refined_deg	1.276
r_angle_other_deg	0.896
r_chiral_restr	0.071
r_bond_refined_d	0.008
r_gen_planes_refined	0.005
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