Experiment: 2Q9S

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M Sodium Cacodylate, 0.1 M Ammonium Sulfate, 35% PEG 8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.74	55.09

Symmetry
Space Group	C 2 2 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	ADSC QUANTUM 4	mirrors	2006-04-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CHESS BEAMLINE F1	0.91760	CHESS	F1

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	2.3	50	98.7	0.082	24.7	9.4		8446

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	2.3	2.38	99.3		0.176		9.6	834

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	2.3	12	8434	402	98.72	0.228	0.226	0.264	RANDOM	25.784

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]
-0.44			-0.02		0.46

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.262
r_scangle_it	1.382
r_angle_refined_deg	1.014
r_scbond_it	0.838
r_angle_other_deg	0.695
r_mcangle_it	0.509
r_mcbond_it	0.263
r_symmetry_vdw_other	0.229
r_nbd_other	0.219
r_xyhbond_nbd_refined	0.195

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.262
r_scangle_it	1.382
r_angle_refined_deg	1.014
r_scbond_it	0.838
r_angle_other_deg	0.695
r_mcangle_it	0.509
r_mcbond_it	0.263
r_symmetry_vdw_other	0.229
r_nbd_other	0.219
r_xyhbond_nbd_refined	0.195
r_nbd_refined	0.16
r_symmetry_hbond_refined	0.079
r_nbtor_other	0.078
r_chiral_restr	0.064
r_symmetry_vdw_refined	0.059
r_bond_refined_d	0.008
r_bond_other_d	0.002
r_gen_planes_refined	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1012
Nucleic Acid Atoms
Solvent Atoms	48
Heterogen Atoms	25