3BF5

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277	NANODROP, 40.0% 1,2-propanediol, 0.1M Acetate pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.9

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	MARMOSAIC 300 mm CCD	Adjustable focusing mirrors in K-B geometry	2007-10-26	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	0.91840, 0.97939, 0.97953	APS	23-ID-D

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	1.91	29.185	98.4	0.05	10.78			46740		-3	36.803

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	1.91	1.98	99.6		0.685	1.4

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	1.91	29.185	46708	2364	99.12	0.205	0.202	0.245	RANDOM	34.325

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]
2.39			0.3		-2.69

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.909
r_dihedral_angle_4_deg	14.311
r_dihedral_angle_3_deg	12.183
r_scangle_it	5.879
r_scbond_it	4.387
r_dihedral_angle_1_deg	3.758
r_mcangle_it	2.42
r_mcbond_it	1.636
r_angle_refined_deg	1.596
r_angle_other_deg	1.272

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.909
r_dihedral_angle_4_deg	14.311
r_dihedral_angle_3_deg	12.183
r_scangle_it	5.879
r_scbond_it	4.387
r_dihedral_angle_1_deg	3.758
r_mcangle_it	2.42
r_mcbond_it	1.636
r_angle_refined_deg	1.596
r_angle_other_deg	1.272
r_mcbond_other	0.45
r_nbd_refined	0.167
r_nbtor_refined	0.158
r_symmetry_vdw_other	0.156
r_nbd_other	0.136
r_symmetry_hbond_refined	0.113
r_xyhbond_nbd_refined	0.098
r_chiral_restr	0.086
r_symmetry_vdw_refined	0.081
r_nbtor_other	0.072
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
r_bond_other_d	0.003
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4352
Nucleic Acid Atoms
Solvent Atoms	214
Heterogen Atoms	40