2OLU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	291	100mM hepes, 0.2M KCl, 4% PEG 8000, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
3.04	59.57

Symmetry
Space Group	C 2 2 21

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		2006-07-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	0.9795	ALS	8.2.2

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	2.9	24.6	99.9	0.132	0.132	4.9	4.2		20671

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	2.9	3.06	99.9		0.431	0.431	1.8	4.3	2962

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	2.9	24.6	20671	20620	1043	99.84	0.191	0.194	0.191	0.246	RANDOM	19.412

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]
-0.12			-0.26		0.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.094
r_dihedral_angle_4_deg	22.244
r_dihedral_angle_3_deg	19.472
r_dihedral_angle_1_deg	7.29
r_scangle_it	1.992
r_angle_refined_deg	1.507
r_scbond_it	1.266
r_angle_other_deg	0.957
r_mcangle_it	0.841
r_mcbond_it	0.71

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.094
r_dihedral_angle_4_deg	22.244
r_dihedral_angle_3_deg	19.472
r_dihedral_angle_1_deg	7.29
r_scangle_it	1.992
r_angle_refined_deg	1.507
r_scbond_it	1.266
r_angle_other_deg	0.957
r_mcangle_it	0.841
r_mcbond_it	0.71
r_nbd_refined	0.24
r_symmetry_vdw_other	0.222
r_nbd_other	0.188
r_nbtor_refined	0.188
r_symmetry_vdw_refined	0.182
r_xyhbond_nbd_refined	0.18
r_symmetry_hbond_refined	0.118
r_nbtor_other	0.091
r_mcbond_other	0.088
r_chiral_restr	0.081
r_bond_refined_d	0.015
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001