Experiment: 2DLD

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.8		pH 6.8

Crystal Properties
Matthews coefficient	Solvent content
2.52	51.11

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		AREA DETECTOR	SIEMENS		1994-12-07	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1			1.5418

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	2.7	48	89	0.065		3		18315

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		2.7	10	2	16190		82	0.195		0.297	35

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	37.6
p_staggered_tor	27
p_scangle_it	3.9
p_mcangle_it	3.1
p_planar_tor	2.6
p_scbond_it	2.4
p_mcbond_it	1.8
p_multtor_nbd	0.36
p_xhyhbond_nbd	0.33
p_singtor_nbd	0.25

RMS Deviations
Key	Refinement Restraint Deviation
p_orthonormal_tor	37.6
p_staggered_tor	27
p_scangle_it	3.9
p_mcangle_it	3.1
p_planar_tor	2.6
p_scbond_it	2.4
p_mcbond_it	1.8
p_multtor_nbd	0.36
p_xhyhbond_nbd	0.33
p_singtor_nbd	0.25
p_chiral_restr	0.16
p_planar_d	0.049
p_angle_d	0.029
p_bond_d	0.02
p_plane_restr	0.019
p_angle_deg
p_hb_or_metal_coord
p_xyhbond_nbd
p_transverse_tor
p_special_tor