Experiment: 3QL3

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.14	42.61

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

Statistics
Diffraction ID	Structure Solution Method	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		1.8	41	13422	723	94.39	0.17909	0.17728	0.2135	RANDOM	13.486

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]
0.26			-0.35		0.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.55
r_dihedral_angle_3_deg	13.01
r_dihedral_angle_4_deg	12.797
r_dihedral_angle_1_deg	5.518
r_scangle_it	3.528
r_scbond_it	2.193
r_angle_refined_deg	1.544
r_mcangle_it	1.186
r_angle_other_deg	0.865
r_mcbond_it	0.645

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.55
r_dihedral_angle_3_deg	13.01
r_dihedral_angle_4_deg	12.797
r_dihedral_angle_1_deg	5.518
r_scangle_it	3.528
r_scbond_it	2.193
r_angle_refined_deg	1.544
r_mcangle_it	1.186
r_angle_other_deg	0.865
r_mcbond_it	0.645
r_mcbond_other	0.214
r_chiral_restr	0.09
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded