5NR2

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1M9K

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6.5	293	PEG 8000, ADA, Magnesium acetate

Crystal Properties
Matthews coefficient	Solvent content
3.55	65.39

Symmetry
Space Group	P 21 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 PILATUS3 S 6M		2016-08-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9763	Diamond	I03

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	2.78	86.64	99.9	0.048	0.999	20.8	7.3		28035

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	2.78	2.85	99.8		1.057	0.677	1.8	7.3

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	1m9k	2.78	86.64	26627	1364	99.88	0.22558	0.22381	0.26025	RANDOM	107.054

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]
2.81			2.28		-5.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.686
r_dihedral_angle_4_deg	17.46
r_dihedral_angle_3_deg	17.27
r_long_range_B_refined	10.83
r_long_range_B_other	10.83
r_dihedral_angle_1_deg	8.936
r_scangle_other	8.385
r_mcangle_other	7.884
r_mcangle_it	7.883
r_scbond_it	6.088

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.686
r_dihedral_angle_4_deg	17.46
r_dihedral_angle_3_deg	17.27
r_long_range_B_refined	10.83
r_long_range_B_other	10.83
r_dihedral_angle_1_deg	8.936
r_scangle_other	8.385
r_mcangle_other	7.884
r_mcangle_it	7.883
r_scbond_it	6.088
r_scbond_other	6.088
r_mcbond_it	5.934
r_mcbond_other	5.93
r_angle_refined_deg	1.379
r_angle_other_deg	0.683
r_chiral_restr	0.091
r_bond_refined_d	0.012
r_gen_planes_refined	0.009
r_bond_other_d	0.001
r_gen_planes_other	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