3KXR

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.2	295	PEG3350 25%,di-Na-Tartrate 0.2M,Tris0.1M pH8.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.92	57.87

Symmetry
Space Group	H 3 2

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 315r	MIRROR	2009-10-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.9791	APS	19-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.4	50	99.9	0.093	0.093	57.071	18.5	10867	10867		-3	61.8

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.4	2.44	98.2		0.878	0.878	3.6	18.3	537

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	2.41	50	10835	10835	517	99.59	0.191	0.191	0.19	0.228	RANDOM	37.37

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]
-1.86	-0.93		-1.86		2.8

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.858
r_dihedral_angle_4_deg	21.58
r_dihedral_angle_3_deg	16.647
r_dihedral_angle_1_deg	5.789
r_scangle_it	4.147
r_scbond_it	2.603
r_angle_refined_deg	1.453
r_mcangle_it	1.414
r_angle_other_deg	0.906
r_mcbond_it	0.695

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.858
r_dihedral_angle_4_deg	21.58
r_dihedral_angle_3_deg	16.647
r_dihedral_angle_1_deg	5.789
r_scangle_it	4.147
r_scbond_it	2.603
r_angle_refined_deg	1.453
r_mcangle_it	1.414
r_angle_other_deg	0.906
r_mcbond_it	0.695
r_mcbond_other	0.127
r_chiral_restr	0.08
r_bond_refined_d	0.017
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
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	1364
Nucleic Acid Atoms
Solvent Atoms	30
Heterogen Atoms	2