2QQY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1			289	0.5 M Lithium sulfate, 2 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.45	49.74

Symmetry
Space Group	I 2 3

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 315	MIRRORS	2007-07-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID		APS	19-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	31.69	99.7	0.086	15.2	39.6		11458

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.07	100		0.439	11.9	32.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	SAD	THROUGHOUT	2	31.69	10304	10304	1125	99.5	0.202	0.197	0.245	RANDOM	33.75

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	39.263
r_dihedral_angle_4_deg	21.794
r_dihedral_angle_3_deg	17.262
r_dihedral_angle_1_deg	5.136
r_scangle_it	4.944
r_scbond_it	3.201
r_mcangle_it	1.648
r_angle_refined_deg	1.421
r_mcbond_it	1.226
r_nbtor_refined	0.303

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.263
r_dihedral_angle_4_deg	21.794
r_dihedral_angle_3_deg	17.262
r_dihedral_angle_1_deg	5.136
r_scangle_it	4.944
r_scbond_it	3.201
r_mcangle_it	1.648
r_angle_refined_deg	1.421
r_mcbond_it	1.226
r_nbtor_refined	0.303
r_symmetry_vdw_refined	0.254
r_nbd_refined	0.217
r_xyhbond_nbd_refined	0.175
r_symmetry_hbond_refined	0.11
r_chiral_restr	0.096
r_bond_refined_d	0.019
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1122
Nucleic Acid Atoms
Solvent Atoms	128
Heterogen Atoms