6QSA

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	293	12-17% PEG8000 0.2 M Calcium Acetate 0.1 M MES

Crystal Properties
Matthews coefficient	Solvent content
1.78	30.82

Symmetry
Space Group	P 43 21 2

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		2016-02-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.976	ESRF	ID29

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.7	38.55	99.8	0.998	10.39	6.24		12659			29.08

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.7	1.76	98.8		0.791	1.73	6.45

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	4EEP	1.7	38.55	12048	619	99.84	0.19088	0.18961	0.21629	RANDOM	23.729

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]
0.85			0.85		-1.7

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.563
r_dihedral_angle_4_deg	24.316
r_dihedral_angle_3_deg	12.722
r_dihedral_angle_1_deg	6.509
r_long_range_B_refined	4.252
r_long_range_B_other	4.144
r_scangle_other	2.405
r_mcangle_it	1.77
r_mcangle_other	1.769
r_angle_refined_deg	1.642

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.563
r_dihedral_angle_4_deg	24.316
r_dihedral_angle_3_deg	12.722
r_dihedral_angle_1_deg	6.509
r_long_range_B_refined	4.252
r_long_range_B_other	4.144
r_scangle_other	2.405
r_mcangle_it	1.77
r_mcangle_other	1.769
r_angle_refined_deg	1.642
r_scbond_other	1.455
r_scbond_it	1.453
r_angle_other_deg	1.204
r_mcbond_it	1.131
r_mcbond_other	1.131
r_chiral_restr	0.058
r_gen_planes_refined	0.006
r_bond_refined_d	0.005
r_gen_planes_other	0.002
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