5JOM | pdb_00005jom

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH MODE	9	293	10 mM Tris-HCl, pH 9.0, 2.2-2.5 M ammonium sulfate

Crystal Properties
Matthews coefficient	Solvent content
2.18	43.5

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	CCD	RAYONIX MX170-HS		2015-03-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	FREE ELECTRON LASER	SLAC LCLS BEAMLINE XPP	1.293	SLAC LCLS	XPP

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.9	33.43	100	0.996	6	51.6		12354

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1VXA	1.9	33.43	11780	602	99.97	0.21402	0.21169	0.22	0.259	0.26	RANDOM	39.726

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]
0.66			-0.34		-0.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.573
r_dihedral_angle_4_deg	24.083
r_dihedral_angle_3_deg	16.599
r_long_range_B_refined	7.436
r_long_range_B_other	7.434
r_scangle_other	6.597
r_dihedral_angle_1_deg	5.684
r_scbond_it	4.299
r_scbond_other	4.284
r_mcangle_it	3.753

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.573
r_dihedral_angle_4_deg	24.083
r_dihedral_angle_3_deg	16.599
r_long_range_B_refined	7.436
r_long_range_B_other	7.434
r_scangle_other	6.597
r_dihedral_angle_1_deg	5.684
r_scbond_it	4.299
r_scbond_other	4.284
r_mcangle_it	3.753
r_mcangle_other	3.751
r_mcbond_it	2.931
r_mcbond_other	2.877
r_angle_refined_deg	1.704
r_angle_other_deg	0.987
r_chiral_restr	0.131
r_bond_refined_d	0.015
r_gen_planes_refined	0.009
r_gen_planes_other	0.004
r_bond_other_d	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	1225
Nucleic Acid Atoms
Solvent Atoms	20
Heterogen Atoms	50