4CD2

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		pH 6.0

Crystal Properties
Matthews coefficient	Solvent content
1.97	48

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293				1997-08-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

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	99	97.7	0.052	12.7	2.6		13866		2

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	MOLECULAR REPLACEMENT	2	8	2	11837		98.3	0.176		23.16

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_staggered_tor	20.6
p_transverse_tor	19.7
p_scangle_it	3.289
p_mcangle_it	2.991
p_planar_tor	2.3
p_scbond_it	2.141
p_mcbond_it	1.878
p_multtor_nbd	0.252
p_xyhbond_nbd	0.205
p_singtor_nbd	0.201

RMS Deviations
Key	Refinement Restraint Deviation
p_staggered_tor	20.6
p_transverse_tor	19.7
p_scangle_it	3.289
p_mcangle_it	2.991
p_planar_tor	2.3
p_scbond_it	2.141
p_mcbond_it	1.878
p_multtor_nbd	0.252
p_xyhbond_nbd	0.205
p_singtor_nbd	0.201
p_chiral_restr	0.174
p_planar_d	0.05
p_angle_d	0.049
p_bond_d	0.017
p_plane_restr	0.014
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor