2OUL

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7	277	20% (v/v) PEG-300, 0.1 M Tris pH 8.5, 5% (w/v) PEG8000, and 10-15% (v/v) glycerol, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 7.00

Crystal Properties
Matthews coefficient	Solvent content
3.39	63.71

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	77	CCD	ADSC QUANTUM 4	MIRRORS	2003-12-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1		ALS	8.3.1

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	2.2	47.12	96.7	0.094	0.09	12.6	6.3		27127		2

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	2.2	2.34	84		0.336	0.351	2.5	4.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	1YVB.PDB	2.2	47.12	25763	1361	96.75	0.18869	0.18643	0.23153	RANDOM	18.485

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]
0.23			0.23		-0.47

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.161
r_dihedral_angle_3_deg	18.119
r_dihedral_angle_4_deg	15.995
r_dihedral_angle_1_deg	6.58
r_scangle_it	3.15
r_scbond_it	2.174
r_angle_refined_deg	1.519
r_mcangle_it	1.27
r_mcbond_it	1.013
r_angle_other_deg	0.977

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.161
r_dihedral_angle_3_deg	18.119
r_dihedral_angle_4_deg	15.995
r_dihedral_angle_1_deg	6.58
r_scangle_it	3.15
r_scbond_it	2.174
r_angle_refined_deg	1.519
r_mcangle_it	1.27
r_mcbond_it	1.013
r_angle_other_deg	0.977
r_symmetry_hbond_refined	0.317
r_symmetry_vdw_other	0.201
r_nbd_other	0.194
r_nbd_refined	0.192
r_nbtor_refined	0.178
r_mcbond_other	0.166
r_xyhbond_nbd_refined	0.165
r_chiral_restr	0.093
r_nbtor_other	0.089
r_symmetry_vdw_refined	0.03
r_bond_refined_d	0.016
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded