5KKU

Crystal structure of an N-terminal dehydratase from difficidin assembly line

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-ID-B
Synchrotron site	APS
Beamline	14-ID-B
Temperature [K]	93
Detector technology	CCD
Collection date	2014-02-12
Detector	RAYONIX MX340-HS
Wavelength(s)	1.03322
Spacegroup name	P 1
Unit cell lengths	41.355, 73.981, 94.178
Unit cell angles	90.20, 90.08, 90.66

Refinement procedure

Resolution	39.786 - 2.220
R-factor	0.2187
Rwork	0.217
R-free	0.24840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ln9
RMSD bond length	0.032
RMSD bond angle	2.478
Data reduction software	HKL-2000 (3.15)
Data scaling software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.786	2.260
High resolution limit [Å]	2.220	2.220
Rmerge	0.104	0.348
Number of reflections	49121
<I/σ(I)>	6.469	1.488
Completeness [%]	89.5	61.4
Redundancy	1.8	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	299	26% PEG4000, 0.2 M Lithium Sulfate, 0.1 M Tris-HCl (pH 8.5)