3BHN

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277	NANODROP, 0.2M Na Tartrate, 20.0% PEG 3350, No Buffer pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.51	51.05

Symmetry
Space Group	P 61 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	ADSC QUANTUM 315		2007-10-04	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	0.9537, 0.9798, 0.9796	ALS	8.2.2

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	1.76	29.223	99.4	0.083	13.14	10.35		27863		-3	22.32

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	1.76	1.82	95.4		0.806	2

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	1.76	29.223	27782	1398	99.88	0.163	0.162	0.19	RANDOM	18.478

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]
0.59	0.3		0.59		-0.89

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.769
r_dihedral_angle_4_deg	20.813
r_dihedral_angle_3_deg	12.681
r_scangle_it	6.046
r_dihedral_angle_1_deg	4.968
r_scbond_it	4.785
r_mcangle_it	2.502
r_mcbond_it	1.862
r_angle_refined_deg	1.397
r_angle_other_deg	0.984

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.769
r_dihedral_angle_4_deg	20.813
r_dihedral_angle_3_deg	12.681
r_scangle_it	6.046
r_dihedral_angle_1_deg	4.968
r_scbond_it	4.785
r_mcangle_it	2.502
r_mcbond_it	1.862
r_angle_refined_deg	1.397
r_angle_other_deg	0.984
r_mcbond_other	0.461
r_symmetry_hbond_refined	0.219
r_nbd_refined	0.213
r_nbd_other	0.192
r_xyhbond_nbd_refined	0.177
r_nbtor_refined	0.174
r_symmetry_vdw_refined	0.169
r_symmetry_vdw_other	0.158
r_chiral_restr	0.092
r_nbtor_other	0.089
r_bond_refined_d	0.015
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1604
Nucleic Acid Atoms
Solvent Atoms	204
Heterogen Atoms	12