Experiment: 3T11

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.06	42.76

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	MAR345	MARRESEARCH	GOEBEL MIRRORS	2000-03-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	Cu FINE FOCUS

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	2.22	38.37	97.8	0.147	9.1	5.7		9704

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	2.22	2.27	71		0.51	0.51	1.1	3.2

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	1U8G	2.22	26.08	9197	466	99.5	0.186	0.183	0.256	RANDOM	30.87

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]
-0.15			-0.11		0.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.167
r_dihedral_angle_3_deg	14.445
r_dihedral_angle_4_deg	11.07
r_dihedral_angle_1_deg	6.859
r_scangle_it	3.181
r_scbond_it	2.158
r_angle_refined_deg	1.684
r_mcangle_it	1.444
r_mcbond_it	0.791
r_chiral_restr	0.098

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.167
r_dihedral_angle_3_deg	14.445
r_dihedral_angle_4_deg	11.07
r_dihedral_angle_1_deg	6.859
r_scangle_it	3.181
r_scbond_it	2.158
r_angle_refined_deg	1.684
r_mcangle_it	1.444
r_mcbond_it	0.791
r_chiral_restr	0.098
r_bond_refined_d	0.019
r_gen_planes_refined	0.009
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
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