2Q1F

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5	282	17% PEG 3350, 0.2M ammonium sulfate, 100 mM HEPES , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 282K, pH 6.50

Crystal Properties
Matthews coefficient	Solvent content
3.44	64.25

Symmetry
Space Group	P 63

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD	DOUBLE-CRYSTAL FIXED-EXIT SI- 111 MONOCHROMATOR (E/E~10-4) AND A PLANAR PALLADIUM-COATED SILICON MIRROR	2006-05-26	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID		APS	22-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	2.85	50	94.7	0.063	0.05	14.6	3.1		71079

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	2.85	2.92	56.7		0.4	0.326	1.6	1.7

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	SAD	THROUGHOUT	2.85	50	67482	3599	94.8	0.222	0.22	0.262	RANDOM	59.33

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]
-1.88	-0.94		-1.88		2.82

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.854
r_dihedral_angle_3_deg	17.472
r_dihedral_angle_4_deg	15.287
r_dihedral_angle_1_deg	5.167
r_scangle_it	1.864
r_mcangle_it	1.214
r_scbond_it	1.195
r_angle_refined_deg	1.007
r_mcbond_it	0.826
r_nbtor_refined	0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.854
r_dihedral_angle_3_deg	17.472
r_dihedral_angle_4_deg	15.287
r_dihedral_angle_1_deg	5.167
r_scangle_it	1.864
r_mcangle_it	1.214
r_scbond_it	1.195
r_angle_refined_deg	1.007
r_mcbond_it	0.826
r_nbtor_refined	0.3
r_nbd_refined	0.189
r_symmetry_vdw_refined	0.179
r_symmetry_hbond_refined	0.176
r_xyhbond_nbd_refined	0.111
r_metal_ion_refined	0.073
r_chiral_restr	0.07
r_bond_refined_d	0.006
r_gen_planes_refined	0.002
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_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	15824
Nucleic Acid Atoms
Solvent Atoms	67
Heterogen Atoms	82