3GCO

Crystal structure of DegS H198P/D320A mutant modified by DFP in complex with DNRDGNVYQF OMP peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-10-20
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 3
Unit cell lengths	119.408, 119.408, 119.408
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.374 - 2.798
R-factor	0.214
Rwork	0.211
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.715
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.000	59.000	2.900
High resolution limit [Å]	2.798	6.030	2.798
Rmerge	0.091	0.031	0.846
Number of reflections	14287
<I/σ(I)>	29.458
Completeness [%]	99.8	98.2	100
Redundancy	11.6	11.6	8.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	3% PEG3350, 100 mM Bis-Tris propane, 40 mM NaF, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K