5THN

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
2.05	39.9

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		2015-08-17	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	1.3	69.47	96.8	0.0217	44.29	6.43		56931

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	1.3	1.33	54.5		0.343		1.16	2256

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	1.33	40	51979	2631	99.88	0.17717	0.17575	0.20602	RANDOM	12.35

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]
0.29		-0.12	-0.2		-0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.004
r_dihedral_angle_4_deg	20.808
r_dihedral_angle_3_deg	13.431
r_dihedral_angle_1_deg	7.506
r_long_range_B_refined	4.726
r_long_range_B_other	4.725
r_scangle_other	3.632
r_angle_refined_deg	2.457
r_scbond_it	2.441
r_scbond_other	2.441

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.004
r_dihedral_angle_4_deg	20.808
r_dihedral_angle_3_deg	13.431
r_dihedral_angle_1_deg	7.506
r_long_range_B_refined	4.726
r_long_range_B_other	4.725
r_scangle_other	3.632
r_angle_refined_deg	2.457
r_scbond_it	2.441
r_scbond_other	2.441
r_mcangle_it	2.092
r_mcangle_other	2.092
r_mcbond_it	1.445
r_mcbond_other	1.445
r_angle_other_deg	1.308
r_chiral_restr	0.158
r_bond_refined_d	0.027
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