2VAV

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				18-19% PEG 4000, 0.1M IMIDAZOLE, 0.5M NACL, 0.2M SODIUM ACETATE

Crystal Properties
Matthews coefficient	Solvent content
2.53	52

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	MARRESEARCH	TOROIDAL MIRROR	2007-02-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1		ESRF	ID23-1

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	2.5	109.11	100	0.08	12.9	3.7		177299		6

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	2.5	2.64	100		0.37	3.3	3.8

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	OTHER	THROUGHOUT	NONE	2.5	103.7	173708	3419	99.9	0.22	0.219	0.255	RANDOM	28.52

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]
-0.95		0.11	1.92		-0.97

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.398
r_dihedral_angle_4_deg	19.365
r_dihedral_angle_3_deg	16.719
r_dihedral_angle_1_deg	7.269
r_scangle_it	3.951
r_scbond_it	2.405
r_angle_refined_deg	1.718
r_mcangle_it	1.573
r_mcbond_it	0.967
r_symmetry_hbond_refined	0.326

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.398
r_dihedral_angle_4_deg	19.365
r_dihedral_angle_3_deg	16.719
r_dihedral_angle_1_deg	7.269
r_scangle_it	3.951
r_scbond_it	2.405
r_angle_refined_deg	1.718
r_mcangle_it	1.573
r_mcbond_it	0.967
r_symmetry_hbond_refined	0.326
r_nbtor_refined	0.317
r_symmetry_vdw_refined	0.308
r_nbd_refined	0.226
r_xyhbond_nbd_refined	0.166
r_chiral_restr	0.113
r_bond_refined_d	0.015
r_gen_planes_refined	0.007
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded