5HD6

High resolution structure of 3-hydroxydecanoyl-(acyl carrier protein) dehydratase from Yersinia pestis at 1.35 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97921
Spacegroup name	P 1
Unit cell lengths	42.665, 50.816, 138.780
Unit cell angles	90.02, 90.02, 90.10

Refinement procedure

Resolution	26.915 - 1.350
R-factor	0.1378
Rwork	0.136
R-free	0.17030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q62
RMSD bond length	0.007
RMSD bond angle	0.877
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.370
High resolution limit [Å]	1.350	3.660	1.350
Rmerge	0.042	0.023	0.219
Rmeas	0.057	0.031	0.298
Rpim	0.038	0.021	0.201
Total number of observations	521903
Number of reflections	241931
<I/σ(I)>	10.6
Completeness [%]	94.6	97.3	75.2
Redundancy	2.2	2.2	1.9
CC(1/2)		0.997	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	297	0.16 M magnesium chloride, 0.08 M Tris-HCl, 24 % PEG 4000, 20 % glycerol