1XR4 | pdb_00001xr4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	294	Tris_HCl, PEG 8000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
2.9	57.9

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	100	CCD	SBC-3		2004-03-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-BM	0.979565	APS	19-BM

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	2.37	40	91.7	0.184	13.34	12.1	53458	49002

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	2.4	2.47	51.5		0.524	1.85	5	2256

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	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	SAD	2.37	40	48980	46990	1990	91.82	0.1908	0.19084	0.193	0.1898	0.2348	0.1961	RANDOM	35.982

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]
4.72			-1.04		-3.68

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.508
r_dihedral_angle_4_deg	17.934
r_dihedral_angle_3_deg	16.232
r_dihedral_angle_1_deg	6.315
r_scangle_it	3.404
r_scbond_it	2.178
r_angle_refined_deg	1.402
r_mcangle_it	1.27
r_mcbond_it	0.846
r_nbtor_refined	0.299

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	7654
Nucleic Acid Atoms
Solvent Atoms	287
Heterogen Atoms

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.508
r_dihedral_angle_4_deg	17.934
r_dihedral_angle_3_deg	16.232
r_dihedral_angle_1_deg	6.315
r_scangle_it	3.404
r_scbond_it	2.178
r_angle_refined_deg	1.402
r_mcangle_it	1.27
r_mcbond_it	0.846
r_nbtor_refined	0.299
r_symmetry_hbond_refined	0.28
r_nbd_refined	0.202
r_symmetry_vdw_refined	0.194
r_xyhbond_nbd_refined	0.146
r_chiral_restr	0.091
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

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