2HAY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	282	0.2M Ammonium Sulfate 0.1M MES pH 6.5 30% PEG 5000 MME and Flavin, VAPOR DIFFUSION, SITTING DROP, temperature 282K

Crystal Properties
Matthews coefficient	Solvent content
2.34	47.36

Symmetry
Space Group	P 21 21 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 315	mirrors	2006-06-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97937	APS	19-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	2.11	50	96.2	0.138	9.2	8	58066	55236

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	2.11	2.19	73.5		0.43	4.04	5.8

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	2.11	40.71	49579	49579	5552	96.84	0.18034	0.18034	0.17456	0.23246	RANDOM	31.724

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]
3.6			-1.97		-1.63

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.847
r_dihedral_angle_3_deg	18.873
r_dihedral_angle_4_deg	16.663
r_dihedral_angle_1_deg	5.98
r_scangle_it	3.145
r_scbond_it	2.033
r_angle_refined_deg	1.434
r_mcangle_it	1.239
r_mcbond_it	0.684
r_symmetry_vdw_refined	0.272

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.847
r_dihedral_angle_3_deg	18.873
r_dihedral_angle_4_deg	16.663
r_dihedral_angle_1_deg	5.98
r_scangle_it	3.145
r_scbond_it	2.033
r_angle_refined_deg	1.434
r_mcangle_it	1.239
r_mcbond_it	0.684
r_symmetry_vdw_refined	0.272
r_nbd_refined	0.216
r_symmetry_hbond_refined	0.209
r_xyhbond_nbd_refined	0.159
r_chiral_restr	0.109
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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	7049
Nucleic Acid Atoms
Solvent Atoms	609
Heterogen Atoms	149