Experiment: 2ETN

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	295	50mM sodium Cacodylate pH 6.0, 10 mM magnesium sulfate, 1.9 M lithium sulfate 1% ethylene glycol, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
3.67	66.44

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	77	CCD			2003-06-30	M	SINGLE WAVELENGTH
2	1	x-ray	77	CCD			2003-10-23	M	MAD

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	3.2	30	99.2	0.064	18.5			12359		2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	3.2	3.31	99		2.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	MAD	THROUGHOUT	3.3	30	11394	9498	1020	92.47	0.25742	0.25026	0.32464	RANDOM	42.835

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]
-3.46		2.22	0.36		4.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	8.531
r_scangle_it	6.001
r_scbond_it	3.533
r_angle_refined_deg	3.009
r_mcangle_it	2.546
r_mcbond_it	1.363
r_symmetry_vdw_refined	0.41
r_nbd_refined	0.377
r_symmetry_hbond_refined	0.369
r_xyhbond_nbd_refined	0.302

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	8.531
r_scangle_it	6.001
r_scbond_it	3.533
r_angle_refined_deg	3.009
r_mcangle_it	2.546
r_mcbond_it	1.363
r_symmetry_vdw_refined	0.41
r_nbd_refined	0.377
r_symmetry_hbond_refined	0.369
r_xyhbond_nbd_refined	0.302
r_chiral_restr	0.174
r_bond_refined_d	0.033
r_gen_planes_refined	0.012
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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