Experiment: 3LUT

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
4.3	71.36

Symmetry
Space Group	I 4

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray						M	SINGLE WAVELENGTH

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION		THROUGHOUT	2.9	29.48	33343	31566	1776	100	0.2118	0.21131	0.21	0.22063	0.22	RANDOM	123.357

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]
-3.1			-3.1		6.2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.655
r_dihedral_angle_3_deg	17.325
r_dihedral_angle_4_deg	16.013
r_dihedral_angle_1_deg	4.998
r_angle_refined_deg	1.21
r_symmetry_vdw_refined	0.324
r_nbtor_refined	0.314
r_nbd_refined	0.263
r_symmetry_hbond_refined	0.2
r_xyhbond_nbd_refined	0.168

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.655
r_dihedral_angle_3_deg	17.325
r_dihedral_angle_4_deg	16.013
r_dihedral_angle_1_deg	4.998
r_angle_refined_deg	1.21
r_symmetry_vdw_refined	0.324
r_nbtor_refined	0.314
r_nbd_refined	0.263
r_symmetry_hbond_refined	0.2
r_xyhbond_nbd_refined	0.168
r_chiral_restr	0.081
r_bond_refined_d	0.009
r_gen_planes_refined	0.004
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_it
r_mcbond_other
r_mcangle_it
r_scbond_it
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded