3BN7

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277	NANODROP, 40.0% PEG 400, 0.1M Acetate pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
1.96	37.3

Symmetry
Space Group	P 65 2 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)	2007-11-20	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.91837, 0.97954, 0.97916	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	1.64	29.463	100	0.073	0.073	5.7	6.8		14906			25.76

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	1.64	1.68	100		1.096	1.096	0.7	7	1054

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	1.64	29.463	14825	750	99.99	0.2	0.199	0.233	RANDOM	20.384

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]
0.83	0.41		0.83		-1.24

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.013
r_dihedral_angle_4_deg	29.394
r_dihedral_angle_3_deg	14.551
r_dihedral_angle_1_deg	5.399
r_scangle_it	3.596
r_scbond_it	2.697
r_mcangle_it	1.781
r_angle_refined_deg	1.713
r_mcbond_it	1.354
r_angle_other_deg	0.985

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.013
r_dihedral_angle_4_deg	29.394
r_dihedral_angle_3_deg	14.551
r_dihedral_angle_1_deg	5.399
r_scangle_it	3.596
r_scbond_it	2.697
r_mcangle_it	1.781
r_angle_refined_deg	1.713
r_mcbond_it	1.354
r_angle_other_deg	0.985
r_mcbond_other	0.328
r_symmetry_vdw_other	0.303
r_nbd_refined	0.219
r_nbd_other	0.192
r_nbtor_refined	0.18
r_symmetry_vdw_refined	0.179
r_xyhbond_nbd_refined	0.175
r_symmetry_hbond_refined	0.132
r_chiral_restr	0.105
r_nbtor_other	0.088
r_bond_refined_d	0.018
r_bond_other_d	0.008
r_gen_planes_refined	0.007
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	810
Nucleic Acid Atoms
Solvent Atoms	72
Heterogen Atoms	4