5THI

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	8	291	Ammonium Sulfate, Tris, pH 8.0, VAPOR DIFFUSION, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.1	41.46

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		2015-07-20	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	69.54	99.5	0.0538	12.87	5.09		38528

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	90.9		0.4379		2.7	1376

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	36588	1885	99.45	0.17003	0.16864	0.19593	RANDOM	13.693

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]
0.17		-0.02	-0.26		0.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.717
r_dihedral_angle_4_deg	23.579
r_dihedral_angle_3_deg	13.468
r_dihedral_angle_1_deg	7.223
r_long_range_B_refined	5.153
r_long_range_B_other	5.152
r_scangle_other	3.892
r_scbond_it	2.575
r_scbond_other	2.574
r_mcangle_other	2.316

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.717
r_dihedral_angle_4_deg	23.579
r_dihedral_angle_3_deg	13.468
r_dihedral_angle_1_deg	7.223
r_long_range_B_refined	5.153
r_long_range_B_other	5.152
r_scangle_other	3.892
r_scbond_it	2.575
r_scbond_other	2.574
r_mcangle_other	2.316
r_mcangle_it	2.312
r_angle_refined_deg	2.147
r_angle_other_deg	1.554
r_mcbond_it	1.551
r_mcbond_other	1.532
r_chiral_restr	0.133
r_bond_refined_d	0.022
r_gen_planes_refined	0.013
r_bond_other_d	0.004
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