2CBB

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.89

Symmetry
Space Group	P 1 21 1

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	Mean Isotropic B
X-RAY DIFFRACTION		1.67	10	25425			0.153

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
p_orthonormal_tor	30.1
p_staggered_tor	15.7
p_planar_tor	3.7
p_scangle_it	3.539
p_scbond_it	2.267
p_mcangle_it	1.669
p_mcbond_it	1.038
p_chiral_restr	0.233
p_multtor_nbd	0.162
p_singtor_nbd	0.158

RMS Deviations
Key	Refinement Restraint Deviation
p_orthonormal_tor	30.1
p_staggered_tor	15.7
p_planar_tor	3.7
p_scangle_it	3.539
p_scbond_it	2.267
p_mcangle_it	1.669
p_mcbond_it	1.038
p_chiral_restr	0.233
p_multtor_nbd	0.162
p_singtor_nbd	0.158
p_xhyhbond_nbd	0.139
p_planar_d	0.048
p_angle_d	0.037
p_bond_d	0.021
p_plane_restr	0.019
p_angle_deg
p_hb_or_metal_coord
p_xyhbond_nbd
p_transverse_tor
p_special_tor