Experiment: 2QON

X-RAY DIFFRACTION

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
1.86	33.81

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	1.79	40	92	0.057	11.8	4.1		26894

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	1.79	1.86	57.8		0.448		3.9

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 2GSF	1.79	34.18	26888	1346	91.91	0.1752	0.17434	0.19139	RANDOM	17.312

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]
0.01			-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.304
r_dihedral_angle_4_deg	17.443
r_dihedral_angle_3_deg	12.848
r_dihedral_angle_1_deg	6.273
r_scangle_it	3.207
r_scbond_it	2.23
r_angle_refined_deg	1.526
r_mcangle_it	1.467
r_mcbond_it	1.299
r_angle_other_deg	0.944

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.304
r_dihedral_angle_4_deg	17.443
r_dihedral_angle_3_deg	12.848
r_dihedral_angle_1_deg	6.273
r_scangle_it	3.207
r_scbond_it	2.23
r_angle_refined_deg	1.526
r_mcangle_it	1.467
r_mcbond_it	1.299
r_angle_other_deg	0.944
r_symmetry_vdw_other	0.255
r_symmetry_vdw_refined	0.232
r_mcbond_other	0.23
r_nbd_refined	0.213
r_nbd_other	0.189
r_xyhbond_nbd_refined	0.181
r_symmetry_hbond_refined	0.176
r_nbtor_refined	0.175
r_chiral_restr	0.09
r_nbtor_other	0.085
r_bond_refined_d	0.016
r_gen_planes_refined	0.006
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	2233
Nucleic Acid Atoms
Solvent Atoms	333
Heterogen Atoms	6