Experiment: 1DEL

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		pH 6.5

Crystal Properties
Matthews coefficient	Solvent content
2.98	59

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	277	IMAGE PLATE	MAR scanner 180 mm plate	TOROIDAL MIRROR	1995-04-01	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X11		EMBL/DESY, HAMBURG	X11

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	2.2	10	96.5	0.065		3		31836		-3

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION		2.2	10	31623		95.9	0.186		39.6

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	24.7
p_staggered_tor	19
p_scangle_it	11.2
p_scbond_it	8
p_mcangle_it	6.3
p_mcbond_it	4.1
p_planar_tor	2.4
p_multtor_nbd	0.193
p_chiral_restr	0.147
p_singtor_nbd	0.134

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	24.7
p_staggered_tor	19
p_scangle_it	11.2
p_scbond_it	8
p_mcangle_it	6.3
p_mcbond_it	4.1
p_planar_tor	2.4
p_multtor_nbd	0.193
p_chiral_restr	0.147
p_singtor_nbd	0.134
p_planar_d	0.032
p_angle_d	0.026
p_bond_d	0.014
p_plane_restr	0.013
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_special_tor