2OZ4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.5M LITHIUM SULFATE, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.49	64.78

Symmetry
Space Group	C 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		2006-01-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97949	APS	19-ID

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	2.7	30	90.6	0.087	0.087	11.1	3.5	26015	26015

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	2.7	2.8	58.1		0.543	0.543	1.2	2.7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	pdb entries 1F11, 1P53	2.7	28.5	25959	23400	2559	100	0.209	0.204	0.253	RANDOM	63.34

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]
-5.52		-4.12	6.95		-4.62

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.831
r_dihedral_angle_4_deg	12.788
r_dihedral_angle_3_deg	10.599
r_dihedral_angle_1_deg	4.96
r_angle_refined_deg	0.903
r_mcangle_it	0.897
r_scangle_it	0.865
r_angle_other_deg	0.656
r_mcbond_it	0.627
r_scbond_it	0.49

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.831
r_dihedral_angle_4_deg	12.788
r_dihedral_angle_3_deg	10.599
r_dihedral_angle_1_deg	4.96
r_angle_refined_deg	0.903
r_mcangle_it	0.897
r_scangle_it	0.865
r_angle_other_deg	0.656
r_mcbond_it	0.627
r_scbond_it	0.49
r_nbd_other	0.164
r_nbtor_refined	0.163
r_symmetry_vdw_other	0.153
r_nbd_refined	0.149
r_symmetry_vdw_refined	0.093
r_chiral_restr	0.091
r_xyhbond_nbd_refined	0.091
r_metal_ion_refined	0.09
r_symmetry_hbond_refined	0.088
r_nbtor_other	0.077
r_symmetry_metal_ion_refined	0.066
r_mcbond_other	0.016
r_bond_refined_d	0.005
r_gen_planes_refined	0.002
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded