5YCS

X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase from Bacillus Anthracis with triclosan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-15
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0
Spacegroup name	P 32 2 1
Unit cell lengths	126.768, 126.768, 183.700
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.595 - 1.950
R-factor	0.1605
Rwork	0.160
R-free	0.19040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qio
RMSD bond length	0.008
RMSD bond angle	1.035
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.101	0.361
Rpim	0.035	0.151
Number of reflections	124185	6104
<I/σ(I)>	29	3.5
Completeness [%]	99.8	99.5
Redundancy	7.9	6.1
CC(1/2)		0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	295	0.1M Na acetate, pH 4.6, 2M AMS