3D5W

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	hanging-drop vapor diffusion at 4 C (277K); protein at 6 mg/ml in 50 mM Tris-HCl pH 7.5, 200 mM NaCl, 3 mM DTT, 4 mM ATP, and 4 mM MgSO4; crystallization condition: 0.2 M disodium tartrate dihydrate and 20% PEG 3350; cryoprotectant: 15% ethylene glycol, VAPOR DIFFUSION, HANGING DROP

Crystal Properties
Matthews coefficient	Solvent content
2.79	55.85

Symmetry
Space Group	I 2 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	180	CCD	MARMOSAIC 325 mm CCD		2006-12-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.98	SSRL	BL11-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	2.6	30	99.9	0.053	9	6		12461

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.6	2.74	99.9		0.348	2.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	3d5v	2.6	30	11348	1113	99.89	0.24418	0.24155	0.2711	RANDOM	61.518

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.795
r_dihedral_angle_3_deg	15.017
r_dihedral_angle_4_deg	14.889
r_dihedral_angle_1_deg	3.954
r_mcangle_it	2.098
r_scangle_it	1.446
r_mcbond_it	1.187
r_angle_refined_deg	0.927
r_scbond_it	0.875
r_nbtor_refined	0.293

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.795
r_dihedral_angle_3_deg	15.017
r_dihedral_angle_4_deg	14.889
r_dihedral_angle_1_deg	3.954
r_mcangle_it	2.098
r_scangle_it	1.446
r_mcbond_it	1.187
r_angle_refined_deg	0.927
r_scbond_it	0.875
r_nbtor_refined	0.293
r_symmetry_vdw_refined	0.167
r_nbd_refined	0.162
r_xyhbond_nbd_refined	0.099
r_symmetry_hbond_refined	0.097
r_chiral_restr	0.058
r_bond_refined_d	0.006
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