5THJ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3KS3

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	291	Ammonium Sulfate, Tris, pH 8.0, VAPOR DIFFUSION, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.87

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	BRUKER SMART 6000		2015-07-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	ENRAF-NONIUS FR591	1.5478

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	1.5	69.71	99.6	0.0437	22.21	6.14		38843

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.5	1.52	92.5		0.218		3.03	1515

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	3KS3	1.5	40	36902	1900	99.53	0.15557	0.15382	0.18867	RANDOM	11.493

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]
0.15		0.07	-0.11		-0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.052
r_dihedral_angle_4_deg	21.915
r_dihedral_angle_3_deg	12.444
r_dihedral_angle_1_deg	7.205
r_long_range_B_other	4.877
r_long_range_B_refined	4.876
r_scangle_other	3.274
r_scbond_other	2.29
r_scbond_it	2.286
r_angle_refined_deg	2.185

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.052
r_dihedral_angle_4_deg	21.915
r_dihedral_angle_3_deg	12.444
r_dihedral_angle_1_deg	7.205
r_long_range_B_other	4.877
r_long_range_B_refined	4.876
r_scangle_other	3.274
r_scbond_other	2.29
r_scbond_it	2.286
r_angle_refined_deg	2.185
r_mcangle_other	1.885
r_mcangle_it	1.881
r_angle_other_deg	1.255
r_mcbond_it	1.211
r_mcbond_other	1.186
r_chiral_restr	0.138
r_bond_refined_d	0.022
r_gen_planes_refined	0.013
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