3BEM

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
2.14	42.48

Symmetry
Space Group	P 1 21 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 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	1.65	28.583	97	0.051	8.98			51334		-3	27.797

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	1.65	1.71	89.9		0.291	2.9

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	1.65	28.583	51310	2620	99.4	0.152	0.151	0.175	RANDOM	17.273

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]
0.34		-0.4	0.09		-0.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.588
r_dihedral_angle_4_deg	14.714
r_dihedral_angle_3_deg	13.864
r_scangle_it	7.211
r_dihedral_angle_1_deg	5.984
r_scbond_it	5.078
r_mcangle_it	3.069
r_mcbond_it	2.433
r_angle_refined_deg	1.61
r_angle_other_deg	0.997

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.588
r_dihedral_angle_4_deg	14.714
r_dihedral_angle_3_deg	13.864
r_scangle_it	7.211
r_dihedral_angle_1_deg	5.984
r_scbond_it	5.078
r_mcangle_it	3.069
r_mcbond_it	2.433
r_angle_refined_deg	1.61
r_angle_other_deg	0.997
r_mcbond_other	0.57
r_symmetry_vdw_refined	0.327
r_symmetry_hbond_refined	0.246
r_nbd_refined	0.228
r_symmetry_vdw_other	0.217
r_nbd_other	0.2
r_nbtor_refined	0.183
r_xyhbond_nbd_refined	0.154
r_xyhbond_nbd_other	0.107
r_chiral_restr	0.094
r_nbtor_other	0.088
r_bond_refined_d	0.017
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	3276
Nucleic Acid Atoms
Solvent Atoms	335
Heterogen Atoms	77