Experiment: 2PEL

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
3.13	57

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray		AREA DETECTOR	SIEMENS		1990-11-30	M

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

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.25		88	0.079				50764

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-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION		2.25	10	3	44510		78	0.164		22.45

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_transverse_tor	24.89
p_staggered_tor	15.833
p_planar_tor	1.914
p_multtor_nbd	0.212
p_xyhbond_nbd	0.18
p_singtor_nbd	0.175
p_chiral_restr	0.124
p_planar_d	0.04
p_angle_d	0.038
p_bond_d	0.01

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	24.89
p_staggered_tor	15.833
p_planar_tor	1.914
p_multtor_nbd	0.212
p_xyhbond_nbd	0.18
p_singtor_nbd	0.175
p_chiral_restr	0.124
p_planar_d	0.04
p_angle_d	0.038
p_bond_d	0.01
p_plane_restr	0.01
p_angle_deg
p_hb_or_metal_coord
p_mcbond_it
p_mcangle_it
p_scbond_it
p_scangle_it
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor