6ZI7

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6ZHZ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		294	4.4 M sodium formate (HCOONa)

Crystal Properties
Matthews coefficient	Solvent content
3.1	60.6

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		2019-09-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ELETTRA BEAMLINE 11.2C	0.772	ELETTRA	11.2C

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	2.11	50	99.1	0.072	0.998	10.52	3.38		373419

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	2.11	2.24			1.47	0.484

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	FOURIER SYNTHESIS	THROUGHOUT	6ZHZ	2.28	47.92	143514	7488	99.87	0.18697	0.18384	0.24656	RANDOM	55.665

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]
-1.26		-0.57	1.16		0.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.127
r_dihedral_angle_4_deg	20.192
r_dihedral_angle_3_deg	19.266
r_long_range_B_refined	8.235
r_long_range_B_other	8.227
r_dihedral_angle_1_deg	7.314
r_scangle_other	4.413
r_mcangle_it	4.243
r_mcangle_other	4.243
r_scbond_it	3.145

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.127
r_dihedral_angle_4_deg	20.192
r_dihedral_angle_3_deg	19.266
r_long_range_B_refined	8.235
r_long_range_B_other	8.227
r_dihedral_angle_1_deg	7.314
r_scangle_other	4.413
r_mcangle_it	4.243
r_mcangle_other	4.243
r_scbond_it	3.145
r_scbond_other	2.909
r_mcbond_it	2.805
r_mcbond_other	2.805
r_angle_refined_deg	2.164
r_angle_other_deg	1.438
r_chiral_restr	0.219
r_bond_refined_d	0.013
r_gen_planes_refined	0.01
r_gen_planes_other	0.006
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