2D7F

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	ammonium sulphate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.45	64.34

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	MARRESEARCH		2004-05-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	LNLS BEAMLINE D03B-MX1	1.43	LNLS	D03B-MX1

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	2.309	51.988	99.1	0.073		4.5		61808	1	1

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)
	2.31	2.41	94.5		0.354

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	2.31	9.99	2	61808	57826	3097	99.22	0.18206	0.17964	0.22683	RANDOM	21.044

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]
0.02			0.03		-0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.634
r_dihedral_angle_4_deg	21.277
r_dihedral_angle_3_deg	17.106
r_dihedral_angle_1_deg	9.237
r_scangle_it	4.385
r_scbond_it	2.909
r_angle_refined_deg	2.363
r_mcangle_it	2.196
r_mcbond_it	1.312
r_angle_other_deg	1.066

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.634
r_dihedral_angle_4_deg	21.277
r_dihedral_angle_3_deg	17.106
r_dihedral_angle_1_deg	9.237
r_scangle_it	4.385
r_scbond_it	2.909
r_angle_refined_deg	2.363
r_mcangle_it	2.196
r_mcbond_it	1.312
r_angle_other_deg	1.066
r_mcbond_other	0.291
r_symmetry_hbond_refined	0.221
r_symmetry_vdw_other	0.212
r_symmetry_vdw_refined	0.209
r_nbd_other	0.207
r_nbtor_refined	0.194
r_nbd_refined	0.193
r_xyhbond_nbd_refined	0.154
r_chiral_restr	0.15
r_nbtor_other	0.112
r_metal_ion_refined	0.111
r_bond_refined_d	0.028
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_xyhbond_nbd_other	0.001
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