3ETT

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3ELQ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.8M lithium sulfate, 0.1M sodium cacodylate, pH 6.50, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.75	67.18

Symmetry
Space Group	P 32 1 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	PSI PILATUS 6M		2008-04-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA		SLS	X06SA

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	2.1	50	99.6	0.094	0.08	18.1	3.8	108768	108768	1	2.994	30.47

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)
	2.1	2.21	99.6		0.54	0.46	2.4	3.6

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	3ELQ	2.1	33.98	2	106194	106194	1769	99.6	0.188	0.188	0.187	0.232	RANDOM	29.37

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]
-2.76	-1.38		-2.76		4.14

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.191
r_dihedral_angle_4_deg	14.993
r_dihedral_angle_3_deg	13.537
r_dihedral_angle_1_deg	6.951
r_scangle_it	4.312
r_scbond_it	3.445
r_mcangle_it	2.087
r_mcbond_it	1.93
r_angle_refined_deg	1.647
r_angle_other_deg	1.164

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.191
r_dihedral_angle_4_deg	14.993
r_dihedral_angle_3_deg	13.537
r_dihedral_angle_1_deg	6.951
r_scangle_it	4.312
r_scbond_it	3.445
r_mcangle_it	2.087
r_mcbond_it	1.93
r_angle_refined_deg	1.647
r_angle_other_deg	1.164
r_mcbond_other	1.005
r_symmetry_vdw_refined	0.248
r_nbd_refined	0.23
r_symmetry_vdw_other	0.228
r_nbd_other	0.223
r_nbtor_refined	0.186
r_symmetry_hbond_refined	0.166
r_xyhbond_nbd_refined	0.147
r_chiral_restr	0.104
r_nbtor_other	0.089
r_bond_refined_d	0.021
r_bond_other_d	0.015
r_gen_planes_refined	0.008
r_gen_planes_other	0.006
r_xyhbond_nbd_other
r_metal_ion_refined
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