2RFL

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.2 M Thiocyanate, 20 % PEG 3350, 2 % Sucrose, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.18

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 315	mirrors	2007-08-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.9796	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	2.35	50	97.5	0.116	10.1	4	63011	63011			40.75

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	2.35	2.43	85.6		0.422	1.8	2.1	5485

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	2.35	47.25	56318	56318	6323	97.58	0.236	0.236	0.23	0.283	RANDOM	45.693

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]
-1.02		-0.83	1.78		-1.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.143
r_dihedral_angle_4_deg	21.924
r_dihedral_angle_3_deg	21.715
r_dihedral_angle_1_deg	7.928
r_scangle_it	6.365
r_scbond_it	4.216
r_mcangle_it	3.121
r_mcbond_it	2.037
r_angle_refined_deg	1.806
r_symmetry_vdw_refined	0.344

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.143
r_dihedral_angle_4_deg	21.924
r_dihedral_angle_3_deg	21.715
r_dihedral_angle_1_deg	7.928
r_scangle_it	6.365
r_scbond_it	4.216
r_mcangle_it	3.121
r_mcbond_it	2.037
r_angle_refined_deg	1.806
r_symmetry_vdw_refined	0.344
r_symmetry_hbond_refined	0.327
r_nbtor_refined	0.319
r_nbd_refined	0.266
r_xyhbond_nbd_refined	0.24
r_chiral_restr	0.125
r_bond_refined_d	0.018
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	9516
Nucleic Acid Atoms
Solvent Atoms	581
Heterogen Atoms	19