Experiment: 2QOL

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
1.84	33.17

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		2006-10-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 17-ID	1.00000	APS	17-ID

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	1.07	40	92.6	0.038	18.9	3.8		124762

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)
	1.07	1.09	57.4		0.47		2.3

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	1.07	26.55	124693	6252	100	0.19623	0.19544	0.21135	RANDOM	11.7

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	31.103
r_dihedral_angle_4_deg	13.207
r_dihedral_angle_3_deg	11.228
r_dihedral_angle_1_deg	4.669
r_scangle_it	1.619
r_scbond_it	1.275
r_angle_refined_deg	1.141
r_angle_other_deg	0.92
r_mcangle_it	0.908
r_mcbond_it	0.763

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.103
r_dihedral_angle_4_deg	13.207
r_dihedral_angle_3_deg	11.228
r_dihedral_angle_1_deg	4.669
r_scangle_it	1.619
r_scbond_it	1.275
r_angle_refined_deg	1.141
r_angle_other_deg	0.92
r_mcangle_it	0.908
r_mcbond_it	0.763
r_nbd_refined	0.207
r_symmetry_vdw_refined	0.188
r_symmetry_vdw_other	0.183
r_nbd_other	0.175
r_nbtor_refined	0.175
r_chiral_restr	0.167
r_xyhbond_nbd_refined	0.121
r_mcbond_other	0.117
r_symmetry_hbond_refined	0.104
r_nbtor_other	0.082
r_bond_refined_d	0.006
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2375
Nucleic Acid Atoms
Solvent Atoms	422
Heterogen Atoms