1MJ3

Crystal Structure Analysis of rat enoyl-CoA hydratase in complex with hexadienoyl-CoA

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6.5	298	ammonium sulfate, DTT, EDTA, n-octanol, MES, pH 6.5, VAPOR DIFFUSION, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.69	54.28

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 76.877	α = 90
b = 95.198	β = 90
c = 249.429	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 4		2002-03-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X26C		NSLS	X26C

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.1	50	90.2				96809	2	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.1	2.18	78.5

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	THROUGHOUT	2.1	48.8	2	97057	92256	4801	90.17	0.1752	0.1752	0.17238	0.22964	RANDOM	28.079

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]
-0.33			0.48		-0.15

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	12.394
r_scbond_it	7.872
r_dihedral_angle_1_deg	6.182
r_mcangle_it	4.588
r_mcbond_it	2.925
r_angle_refined_deg	2.593
r_symmetry_vdw_refined	0.493
r_symmetry_hbond_refined	0.491
r_nbd_refined	0.246
r_chiral_restr	0.182

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	12.394
r_scbond_it	7.872
r_dihedral_angle_1_deg	6.182
r_mcangle_it	4.588
r_mcbond_it	2.925
r_angle_refined_deg	2.593
r_symmetry_vdw_refined	0.493
r_symmetry_hbond_refined	0.491
r_nbd_refined	0.246
r_chiral_restr	0.182
r_xyhbond_nbd_refined	0.175
r_bond_refined_d	0.033
r_gen_planes_refined	0.012

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11730
Nucleic Acid Atoms
Solvent Atoms	919
Heterogen Atoms	275

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
FFT	model building
REFMAC	refinement
FFT	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.