3GDS

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 3
Unit cell lengths	118.822, 118.822, 118.822
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.955 - 2.850
R-factor	0.21
Rwork	0.209
R-free	0.22100
RMSD bond length	0.004
RMSD bond angle	0.805
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.950
High resolution limit [Å]	2.850	6.140	2.850
Rmerge	0.075	0.031	0.540
Number of reflections	13350
<I/σ(I)>	31.18
Completeness [%]	99.9	98.8	99.9
Redundancy	9.2	8.8	7.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	50 mM Bis-Tris propane, 100 mM NaF, 5 % PEG 3350, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K