3BGU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277	NANODROP, 50.0% Ethylene glycol, 5.0% PEG 1000, 0.1M Sodium acetate pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.22	44.63

Symmetry
Space Group	P 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	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, 0.9797	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	1.5	27.206	91.4	0.044	11.24			35092		-3	21.273

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	1.5	1.55	61.1		0.397	1.6

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	1.5	27.206	35091	1762	94.9	0.199	0.197	0.237	RANDOM	7.727

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]
0.48		-0.6	-0.2		-0.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.905
r_dihedral_angle_4_deg	14.898
r_dihedral_angle_3_deg	13.398
r_dihedral_angle_1_deg	11.611
r_scangle_it	5.568
r_scbond_it	4.488
r_mcangle_it	2.59
r_mcbond_it	1.798
r_angle_refined_deg	1.771
r_angle_other_deg	0.973

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.905
r_dihedral_angle_4_deg	14.898
r_dihedral_angle_3_deg	13.398
r_dihedral_angle_1_deg	11.611
r_scangle_it	5.568
r_scbond_it	4.488
r_mcangle_it	2.59
r_mcbond_it	1.798
r_angle_refined_deg	1.771
r_angle_other_deg	0.973
r_mcbond_other	0.529
r_symmetry_vdw_other	0.278
r_nbd_refined	0.205
r_symmetry_vdw_refined	0.205
r_nbd_other	0.197
r_nbtor_refined	0.187
r_xyhbond_nbd_refined	0.182
r_symmetry_hbond_refined	0.179
r_chiral_restr	0.111
r_nbtor_other	0.09
r_bond_refined_d	0.016
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	1610
Nucleic Acid Atoms
Solvent Atoms	176
Heterogen Atoms	66