6SXU

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1PZ3

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	2:1 protein:well solution. 0.1 M pH 7.5 Tris-HCl buffer, 18% PEG3350, 0.7 M NH4F, 5% 2-propanol

Crystal Properties
Matthews coefficient	Solvent content
2.69	56.5

Symmetry
Space Group	H 3

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-F		2018-09-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.91587	Diamond	I04-1

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	1.398	29.75	99.8	0.048	0.999	18.7	6.2		235395

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	1.4	1.43	97.4		0.634	0.776	2.3	6.1

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	1PZ3	1.398	29.75	235394	12421	99.762	0.155	0.1548	0.162	16.403

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]
0.052	0.026		0.052		-0.167

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.557
r_dihedral_angle_4_deg	17.327
r_dihedral_angle_3_deg	11.372
r_dihedral_angle_1_deg	7.108
r_lrange_it	5.47
r_lrange_other	5.293
r_scangle_it	4.746
r_scangle_other	4.745
r_scbond_it	3.43
r_scbond_other	3.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.557
r_dihedral_angle_4_deg	17.327
r_dihedral_angle_3_deg	11.372
r_dihedral_angle_1_deg	7.108
r_lrange_it	5.47
r_lrange_other	5.293
r_scangle_it	4.746
r_scangle_other	4.745
r_scbond_it	3.43
r_scbond_other	3.43
r_mcangle_other	2.684
r_mcangle_it	2.681
r_angle_other_deg	2.437
r_mcbond_it	2.003
r_angle_refined_deg	1.996
r_mcbond_other	1.996
r_chiral_restr	0.468
r_symmetry_nbd_refined	0.347
r_nbd_other	0.278
r_nbd_refined	0.224
r_symmetry_nbd_other	0.211
r_nbtor_refined	0.176
r_xyhbond_nbd_refined	0.135
r_symmetry_xyhbond_nbd_refined	0.117
r_symmetry_nbtor_other	0.078
r_bond_other_d	0.035
r_gen_planes_other	0.022
r_bond_refined_d	0.017
r_gen_planes_refined	0.013