Experiment: 1E4D

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1E3U

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.3		AMMONIUMS SULFATE 2.0 M, TRIS HCL 100 MM, PH 8.2-8.5

Crystal Properties
Matthews coefficient	Solvent content
2.53	0.561

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	100	IMAGE PLATE	MARRESEARCH		2000-02-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM30A		ESRF	BM30A

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	1.8	29.54	84.4	0.086	12.3	3		86153			22.19

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.8	1.89	90.7		0.331	2.7	2.6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1E3U	1.8	29.54	81683	4320	84.3	0.19831	0.24271	RANDOM SAME SET AS MAD STRUCTURE 1E3U	22.35

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_transverse_tor	32.3
p_staggered_tor	12.7
p_planar_tor	5.7
p_scangle_it	3.553
p_scbond_it	2.66
p_mcangle_it	1.363
p_mcbond_it	0.91
p_multtor_nbd	0.227
p_singtor_nbd	0.17
p_xyhbond_nbd	0.125

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	32.3
p_staggered_tor	12.7
p_planar_tor	5.7
p_scangle_it	3.553
p_scbond_it	2.66
p_mcangle_it	1.363
p_mcbond_it	0.91
p_multtor_nbd	0.227
p_singtor_nbd	0.17
p_xyhbond_nbd	0.125
p_chiral_restr	0.072
p_planar_d	0.019
p_angle_d	0.018
p_plane_restr	0.0074
p_bond_d	0.005
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor