3E10

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	20.0000% PEG-8000, 0.1M HEPES pH 7.5, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K, VAPOR DIFFUSION, SITTING DROP

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.67

Symmetry
Space Group	P 21 21 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	MARMOSAIC 325 mm CCD	Flat mirror (vertical focusing)	2008-07-17	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.91837,0.97908,0.97849	SSRL	BL11-1

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	1.4	29.273	100	0.096	0.096		3.7		70997			10.08

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)
	1.4	1.44	100		0.501	0.501	1.5	3.6	5198

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	MAD	THROUGHOUT	1.4	29.273	70948	3583	99.97	0.132	0.13	0.168	RANDOM	9.24

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]
0.02			-0.05		0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.53
r_dihedral_angle_4_deg	15.166
r_dihedral_angle_3_deg	11.942
r_sphericity_free	6.841
r_dihedral_angle_1_deg	6.22
r_scangle_it	5.868
r_scbond_it	4.363
r_sphericity_bonded	3.706
r_mcangle_it	3.06
r_mcbond_it	2.49

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.53
r_dihedral_angle_4_deg	15.166
r_dihedral_angle_3_deg	11.942
r_sphericity_free	6.841
r_dihedral_angle_1_deg	6.22
r_scangle_it	5.868
r_scbond_it	4.363
r_sphericity_bonded	3.706
r_mcangle_it	3.06
r_mcbond_it	2.49
r_rigid_bond_restr	1.773
r_angle_refined_deg	1.569
r_mcbond_other	1.428
r_angle_other_deg	1.012
r_nbd_refined	0.224
r_symmetry_vdw_other	0.224
r_nbd_other	0.208
r_nbtor_refined	0.182
r_xyhbond_nbd_refined	0.179
r_symmetry_hbond_refined	0.162
r_symmetry_vdw_refined	0.16
r_chiral_restr	0.093
r_nbtor_other	0.088
r_bond_refined_d	0.015
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2860
Nucleic Acid Atoms
Solvent Atoms	519
Heterogen Atoms	134