6ZJ1

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		292	100 mM HEPES pH 7.5 - 8.1, 200 mM MgCl2, 25-27.5% v/v PEG 400, 1 mM TEW Protein in 25 mM HEPES pH 7.0, 200 mM NaCl buffer at 10 mg/ml.

Crystal Properties
Matthews coefficient	Solvent content
2.71	54.7

Symmetry
Space Group	P 62

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 EIGER2 XE 16M		2019-03-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.95004	Diamond	I04

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	1.957	112.076	50.1	0.093	0.098	0.029	0.999	15.7	11.7		17490

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	1.957	2.155	11.9		1.448	1.522	0.463	0.658	1.6	10.5

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 (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	6ZFA	1.957	64.707	17488	844	50.122	0.187	0.1838	0.2524	40.367

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]
-0.063	-0.032		-0.063		0.205

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.769
r_dihedral_angle_3_deg	15.956
r_dihedral_angle_4_deg	13.486
r_dihedral_angle_1_deg	7.275
r_lrange_it	7.177
r_lrange_other	7.166
r_scangle_it	5.298
r_scangle_other	5.297
r_mcangle_other	4.767
r_mcangle_it	4.758

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.769
r_dihedral_angle_3_deg	15.956
r_dihedral_angle_4_deg	13.486
r_dihedral_angle_1_deg	7.275
r_lrange_it	7.177
r_lrange_other	7.166
r_scangle_it	5.298
r_scangle_other	5.297
r_mcangle_other	4.767
r_mcangle_it	4.758
r_scbond_it	3.839
r_scbond_other	3.839
r_mcbond_it	3.259
r_mcbond_other	3.229
r_angle_refined_deg	1.76
r_angle_other_deg	1.211
r_symmetry_xyhbond_nbd_refined	0.321
r_nbd_other	0.209
r_nbd_refined	0.207
r_symmetry_nbd_other	0.193
r_xyhbond_nbd_refined	0.184
r_symmetry_nbd_refined	0.18
r_nbtor_refined	0.176
r_symmetry_nbtor_other	0.081
r_chiral_restr	0.074
r_symmetry_xyhbond_nbd_other	0.016
r_bond_refined_d	0.009
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001