3GFA

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	3.7	277	43.1000% 2-methyl-2,4-pentanediol, 0.1M phosphate-citrate pH 3.7, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.59	52.56

Symmetry
Space Group	C 1 2 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	MARMOSAIC 325 mm CCD	Flat mirror (vertical focusing)	2008-11-14	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.91162,0.97831,0.97870	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	1.35	29.988	98.2	0.082	0.082	3.938	3.7		99649			14.166

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	1.35	1.39	81.9		0.496	0.496	1.5	3	6124

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	1.35	29.988	99648	4983	98.22	0.135	0.134	0.157	RANDOM	18.461

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]
-0.4		-0.96	-0.38		0.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.42
r_dihedral_angle_4_deg	13.771
r_dihedral_angle_3_deg	12.78
r_sphericity_free	7.409
r_dihedral_angle_1_deg	5.547
r_sphericity_bonded	3.701
r_scangle_it	2.876
r_mcangle_it	2.61
r_scbond_it	2.093
r_mcbond_it	1.932

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.42
r_dihedral_angle_4_deg	13.771
r_dihedral_angle_3_deg	12.78
r_sphericity_free	7.409
r_dihedral_angle_1_deg	5.547
r_sphericity_bonded	3.701
r_scangle_it	2.876
r_mcangle_it	2.61
r_scbond_it	2.093
r_mcbond_it	1.932
r_angle_refined_deg	1.504
r_rigid_bond_restr	1.335
r_mcbond_other	1.026
r_angle_other_deg	0.941
r_symmetry_vdw_refined	0.267
r_symmetry_vdw_other	0.225
r_nbd_refined	0.223
r_symmetry_hbond_refined	0.205
r_nbd_other	0.201
r_nbtor_refined	0.185
r_xyhbond_nbd_refined	0.15
r_nbtor_other	0.089
r_chiral_restr	0.086
r_bond_refined_d	0.015
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3077
Nucleic Acid Atoms
Solvent Atoms	347
Heterogen Atoms	98