Experiment: 2QOC

X-RAY DIFFRACTION

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

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
2	38.45

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	100	CCD	ADSC QUANTUM 210		2006-05-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CHESS BEAMLINE A1	0.97900	CHESS	A1

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	1.25	50	99.6	0.05	13.6	3.6		84007

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)
	1.25	1.29	98.6		0.25		3.3	8276

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 2QOB	1.25	27.45	82459	4110	97.42	0.17	0.169	0.186	RANDOM	10.324

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	29.923
r_dihedral_angle_4_deg	15.181
r_dihedral_angle_3_deg	10.641
r_dihedral_angle_1_deg	5.17
r_scangle_it	1.9
r_angle_refined_deg	1.673
r_scbond_it	1.466
r_mcangle_it	0.902
r_angle_other_deg	0.86
r_mcbond_it	0.76

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.923
r_dihedral_angle_4_deg	15.181
r_dihedral_angle_3_deg	10.641
r_dihedral_angle_1_deg	5.17
r_scangle_it	1.9
r_angle_refined_deg	1.673
r_scbond_it	1.466
r_mcangle_it	0.902
r_angle_other_deg	0.86
r_mcbond_it	0.76
r_metal_ion_refined	0.294
r_nbd_refined	0.233
r_symmetry_vdw_other	0.219
r_nbd_other	0.182
r_nbtor_refined	0.175
r_xyhbond_nbd_refined	0.168
r_symmetry_hbond_refined	0.143
r_symmetry_vdw_refined	0.126
r_mcbond_other	0.121
r_nbtor_other	0.082
r_chiral_restr	0.07
r_bond_refined_d	0.007
r_gen_planes_refined	0.005
r_gen_planes_other	0.002
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2483
Nucleic Acid Atoms
Solvent Atoms	427
Heterogen Atoms	42