2DFT

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1WE2	PDB ENTRY 1WE2

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	8	293	0,1M tris HCl, pH 8.0, 25% PEG 3350 and 0,1M MgCl2, VAPOR DIFFUSION, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.16	43.04

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU		2005-11-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	LNLS BEAMLINE D03B-MX1	1.427	LNLS	D03B-MX1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.8	63.25	99.6		5.7	17130	17057	2	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.8	2.95	19.07

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1WE2	2.8	57.17	2	16548	15670	832	99.72	0.18806	0.183	0.18294	0.28162	RANDOM	34.155

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]
0.54			-0.11		-0.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.772
r_dihedral_angle_3_deg	22.639
r_dihedral_angle_4_deg	22.3
r_dihedral_angle_1_deg	11.859
r_scangle_it	11.064
r_scbond_it	10.281
r_mcbond_it	7.936
r_mcangle_it	7.517
r_angle_refined_deg	3.754
r_symmetry_hbond_refined	0.446

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.772
r_dihedral_angle_3_deg	22.639
r_dihedral_angle_4_deg	22.3
r_dihedral_angle_1_deg	11.859
r_scangle_it	11.064
r_scbond_it	10.281
r_mcbond_it	7.936
r_mcangle_it	7.517
r_angle_refined_deg	3.754
r_symmetry_hbond_refined	0.446
r_symmetry_vdw_refined	0.419
r_nbtor_refined	0.353
r_nbd_refined	0.343
r_xyhbond_nbd_refined	0.282
r_chiral_restr	0.242
r_metal_ion_refined	0.174
r_bond_refined_d	0.029
r_gen_planes_refined	0.023
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_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded