Experiment: 2QOB

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	20 mg/mL Protein, 25% PEG 3350, 0.2M Ammonium sulfate, 0.1M Hepes, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
1.97	37.45

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	200	IMAGE PLATE	RIGAKU RAXIS IV		2006-06-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU FR-E+ SUPERBRIGHT

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	1.65	26.49	95.8	0.031	48.8	6.8		35314

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)
	1.65	1.7	64.5		0.134	12.5	6.4

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	PDB entry 2GSF	1.65	26.49	35314	1801	96.64	0.17	0.169	0.196	RANDOM	16.354

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.383
r_dihedral_angle_4_deg	14.398
r_dihedral_angle_3_deg	11.64
r_dihedral_angle_1_deg	5.144
r_scangle_it	2.38
r_scbond_it	1.641
r_angle_refined_deg	1.134
r_mcangle_it	1.01
r_mcbond_it	0.89
r_angle_other_deg	0.838

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.383
r_dihedral_angle_4_deg	14.398
r_dihedral_angle_3_deg	11.64
r_dihedral_angle_1_deg	5.144
r_scangle_it	2.38
r_scbond_it	1.641
r_angle_refined_deg	1.134
r_mcangle_it	1.01
r_mcbond_it	0.89
r_angle_other_deg	0.838
r_symmetry_hbond_refined	0.294
r_symmetry_vdw_other	0.231
r_xyhbond_nbd_refined	0.229
r_nbd_refined	0.213
r_nbd_other	0.18
r_nbtor_refined	0.172
r_symmetry_vdw_refined	0.172
r_mcbond_other	0.148
r_nbtor_other	0.08
r_chiral_restr	0.071
r_bond_refined_d	0.008
r_gen_planes_refined	0.004
r_gen_planes_other	0.002
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2387
Nucleic Acid Atoms
Solvent Atoms	304
Heterogen Atoms	4