3IFW

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2ETL	PDB ENTRY 2ETL PDB ENTRY 1XD3, CHAIN B
experimental model	PDB	1XD3	PDB ENTRY 2ETL PDB ENTRY 1XD3, CHAIN B

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	9	298	2.4 M ammonium sulfate, 0.1M BICINE, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2.1	41.32

Symmetry
Space Group	H 3 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	MARMOSAIC 300 mm CCD	mirrors	2009-02-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	1.0032	APS	23-ID-D

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	2.4	50	98.5	0.094	0.094	21	9.9	11248	11248	2	2

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)
	2.4	2.44	99.8		0.6	0.6	3	6.4

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2ETL PDB ENTRY 1XD3, CHAIN B	2.4	50	11248	10699	539	98.17	0.21105	0.2089	0.21	0.25627	0.26	RANDOM	79.609

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]
0.04	0.02		0.04		-0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.933
r_dihedral_angle_3_deg	15.346
r_dihedral_angle_4_deg	12.056
r_dihedral_angle_1_deg	4.923
r_angle_refined_deg	0.896
r_scangle_it	0.762
r_scbond_it	0.507
r_nbtor_refined	0.291
r_mcangle_it	0.282
r_symmetry_vdw_refined	0.186

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.933
r_dihedral_angle_3_deg	15.346
r_dihedral_angle_4_deg	12.056
r_dihedral_angle_1_deg	4.923
r_angle_refined_deg	0.896
r_scangle_it	0.762
r_scbond_it	0.507
r_nbtor_refined	0.291
r_mcangle_it	0.282
r_symmetry_vdw_refined	0.186
r_nbd_refined	0.172
r_mcbond_it	0.162
r_xyhbond_nbd_refined	0.097
r_symmetry_hbond_refined	0.087
r_chiral_restr	0.054
r_bond_refined_d	0.007
r_gen_planes_refined	0.002
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded