3H80

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	25% PEG 3350, 0.1 M Ammonium sulfate, 0.1 M Bis-Tris pH 5.5, 2 mM AMPPNP, 4 mM MgCl2, 2 mM TCEP, 25% Ethylene glycol, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.56	51.9

Symmetry
Space Group	P 21 21 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		2009-04-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-B	0.96863	APS	23-ID-B

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	1.98	50	94.6	0.072	0.064	34.588	6.2	18169	18169			21.192

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	1.98	2.01	69.6		0.2	0.215	5.42	3.1	650

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 3EKO	2	46.68	17013	17013	933	95.3	0.19762	0.19762	0.19371	0.27289	RANDOM	27.215

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]
-0.24			-0.2		0.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.941
r_dihedral_angle_4_deg	17.019
r_dihedral_angle_3_deg	16.041
r_dihedral_angle_1_deg	6.164
r_scangle_it	4.281
r_scbond_it	2.642
r_mcangle_it	1.848
r_angle_refined_deg	1.579
r_mcbond_it	1.187
r_nbtor_refined	0.299

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.941
r_dihedral_angle_4_deg	17.019
r_dihedral_angle_3_deg	16.041
r_dihedral_angle_1_deg	6.164
r_scangle_it	4.281
r_scbond_it	2.642
r_mcangle_it	1.848
r_angle_refined_deg	1.579
r_mcbond_it	1.187
r_nbtor_refined	0.299
r_xyhbond_nbd_refined	0.224
r_symmetry_vdw_refined	0.221
r_nbd_refined	0.2
r_symmetry_hbond_refined	0.132
r_chiral_restr	0.092
r_bond_refined_d	0.015
r_metal_ion_refined	0.014
r_gen_planes_refined	0.006
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