1RFE

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	290	25% PEG 4000 , pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 290K

Crystal Properties
Matthews coefficient	Solvent content
2.2	44.7

Symmetry
Space Group	P 43 2 2

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 210		2003-06-26	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.979	ESRF	ID29

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	49.39	98.8	0.177	0.177	11.68	10.87	127485	127155	2	2	24.418

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	2.03	76.7		0.79	0.79	1.23	2.6	1142

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	49.39	10829	542	97.31	0.20572	0.20572	0.20213	0.28106	RANDOM	25.358

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]
1.32			1.32		-2.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.052
r_scangle_it	5.059
r_scbond_it	3.114
r_mcangle_it	1.795
r_angle_refined_deg	1.689
r_angle_other_deg	1.407
r_mcbond_it	1.011
r_symmetry_vdw_other	0.307
r_nbd_other	0.263
r_xyhbond_nbd_refined	0.223

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.052
r_scangle_it	5.059
r_scbond_it	3.114
r_mcangle_it	1.795
r_angle_refined_deg	1.689
r_angle_other_deg	1.407
r_mcbond_it	1.011
r_symmetry_vdw_other	0.307
r_nbd_other	0.263
r_xyhbond_nbd_refined	0.223
r_nbd_refined	0.218
r_symmetry_hbond_refined	0.212
r_symmetry_vdw_refined	0.172
r_nbtor_other	0.151
r_chiral_restr	0.108
r_bond_refined_d	0.02
r_gen_planes_refined	0.007
r_gen_planes_other	0.003
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded