2BLM

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.16	43.15

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

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION		2	10	3	27330			0.208

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	24.6
p_staggered_tor	22.8
p_scangle_it	4.4
p_planar_tor	3.5
p_scbond_it	3
p_mcangle_it	2.3
p_mcbond_it	1.6
p_chiral_restr	0.21
p_multtor_nbd	0.2
p_xhyhbond_nbd	0.18

RMS Deviations
Key	Refinement Restraint Deviation
p_orthonormal_tor	24.6
p_staggered_tor	22.8
p_scangle_it	4.4
p_planar_tor	3.5
p_scbond_it	3
p_mcangle_it	2.3
p_mcbond_it	1.6
p_chiral_restr	0.21
p_multtor_nbd	0.2
p_xhyhbond_nbd	0.18
p_singtor_nbd	0.17
p_angle_d	0.046
p_planar_d	0.018
p_bond_d	0.014
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xyhbond_nbd
p_transverse_tor
p_special_tor