Experiment: 5FAR

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2NM2

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		297	0.2 M Ammonium acetate, 0.1M Bis-Tris, 25% PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.52	51.22

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	ADSC QUANTUM 315r		2015-07-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97934	APS	19-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	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	45.21	84.7	0.111	0.124	0.055	7.5	4.6		62246

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.03	67.1		0.585	0.662	0.303	0.76		3.9	2443

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	2NM2	2	45.17	59338	3024	83.5	0.19494	0.19312	0.23253	RANDOM	47.535

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]
-40.64		-5.05	89.11		-48.48

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.005
r_dihedral_angle_3_deg	16.105
r_dihedral_angle_4_deg	14.111
r_dihedral_angle_1_deg	7.379
r_long_range_B_refined	5.057
r_long_range_B_other	5.042
r_angle_refined_deg	1.468
r_mcangle_it	1.296
r_mcangle_other	1.296
r_scangle_other	0.945

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.005
r_dihedral_angle_3_deg	16.105
r_dihedral_angle_4_deg	14.111
r_dihedral_angle_1_deg	7.379
r_long_range_B_refined	5.057
r_long_range_B_other	5.042
r_angle_refined_deg	1.468
r_mcangle_it	1.296
r_mcangle_other	1.296
r_scangle_other	0.945
r_angle_other_deg	0.93
r_mcbond_it	0.728
r_mcbond_other	0.728
r_scbond_it	0.586
r_scbond_other	0.586
r_chiral_restr	0.083
r_bond_refined_d	0.01
r_gen_planes_refined	0.007
r_bond_other_d	0.002
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	7831
Nucleic Acid Atoms
Solvent Atoms	137
Heterogen Atoms	96