Experiment: 2OB0

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5	298	Reservoir: 0.1 M Sodium acetate pH 5.0, 16% PEG3350, 10 mM DTT, 0.1% Dioxane. Protein: 11.8 mg/mL + 3-fold molar excess of ACOA in 20 mM Hepes pH 7.5, 0.1 M NaCl, 2.5 % 1,2-propandiol, and 10 mM DTT. Cryo: 75% reservoir + 25% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 7.50

Crystal Properties
Matthews coefficient	Solvent content
2.7	54.44

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	ADSC QUANTUM 210	1-M LONG, CYLINDRICALLY BENT ULE GLASS MIRROR WITH PT AND PD COATINGS	2006-11-18	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 17-ID	0.97931, 0.97945, 1.00000	APS	17-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.8	50	98.2	0.046	28.8	3.6		56481		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.8	1.86	88.5		0.504	2	2.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	1.8	50	53533	53533	2858	98	0.171	0.169	0.204	RANDOM	34.88

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]
2.29		-1.44	-1.49		-1.63

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.2
r_dihedral_angle_4_deg	15.545
r_dihedral_angle_3_deg	13.546
r_dihedral_angle_1_deg	5.436
r_scangle_it	5.007
r_scbond_it	3.436
r_mcangle_it	2.627
r_mcbond_it	1.84
r_angle_refined_deg	1.518
r_nbtor_refined	0.305

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.2
r_dihedral_angle_4_deg	15.545
r_dihedral_angle_3_deg	13.546
r_dihedral_angle_1_deg	5.436
r_scangle_it	5.007
r_scbond_it	3.436
r_mcangle_it	2.627
r_mcbond_it	1.84
r_angle_refined_deg	1.518
r_nbtor_refined	0.305
r_nbd_refined	0.208
r_symmetry_vdw_refined	0.163
r_xyhbond_nbd_refined	0.143
r_symmetry_hbond_refined	0.12
r_chiral_restr	0.102
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded