Experiment: 5KSX

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295.15	0.6 M sodium phosphate, 0.6 M potassium phosphate, 25% glycerol, 0.075 M HEPES, pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.66	53.75

Symmetry
Space Group	P 41 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	CCD	RIGAKU SATURN 944+		2015-05-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.5418

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	2.65	55.24	99.8	0.085	0.999	26.7	12.5		14007			41.62

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	2.65	2.72	98		1.037	0.748	1.9	7.7

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	FOURIER SYNTHESIS	THROUGHOUT	4XQR	2.65	55.24	13266	702	99.76	0.17451	0.17096	0.24291	RANDOM	62.585

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]
-3.5			-3.5		6.99

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.263
r_dihedral_angle_4_deg	20.567
r_dihedral_angle_3_deg	16.351
r_long_range_B_refined	6.508
r_long_range_B_other	6.507
r_dihedral_angle_1_deg	6.364
r_scangle_other	3.978
r_mcangle_it	2.706
r_mcangle_other	2.705
r_scbond_it	2.643

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.263
r_dihedral_angle_4_deg	20.567
r_dihedral_angle_3_deg	16.351
r_long_range_B_refined	6.508
r_long_range_B_other	6.507
r_dihedral_angle_1_deg	6.364
r_scangle_other	3.978
r_mcangle_it	2.706
r_mcangle_other	2.705
r_scbond_it	2.643
r_scbond_other	2.642
r_angle_refined_deg	2.075
r_mcbond_it	1.734
r_mcbond_other	1.677
r_angle_other_deg	1.174
r_chiral_restr	0.105
r_bond_refined_d	0.02
r_gen_planes_refined	0.009
r_bond_other_d	0.003
r_gen_planes_other	0.002
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