Experiment: 4AAH

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.36	47.94

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

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.4	50	99.5				51578

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		2.4	10	1	50837		99.5	0.152

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_scangle_it	1.95
p_scbond_it	1.26
p_mcangle_it	1.08
p_mcbond_it	0.64
p_chiral_restr	0.165
p_planar_d	0.042
p_angle_d	0.034
p_bond_d	0.015
p_angle_deg
p_hb_or_metal_coord

RMS Deviations
Key	Refinement Restraint Deviation
p_scangle_it	1.95
p_scbond_it	1.26
p_mcangle_it	1.08
p_mcbond_it	0.64
p_chiral_restr	0.165
p_planar_d	0.042
p_angle_d	0.034
p_bond_d	0.015
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_singtor_nbd
p_multtor_nbd
p_xhyhbond_nbd
p_xyhbond_nbd
p_planar_tor
p_staggered_tor
p_orthonormal_tor
p_transverse_tor
p_special_tor