6JFG

K1U bound crystal structure of class II peptide deformylase from methicillin resistant Staphylococcus aureus

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	2018-03-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97940
Spacegroup name	C 2 2 21
Unit cell lengths	96.908, 120.320, 47.571
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.990 - 2.600
R-factor	0.2016
Rwork	0.199
R-free	0.26530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lm4
RMSD bond length	0.013
RMSD bond angle	1.800
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.147	0.085	0.486
Rmeas	0.166	0.095	0.573
Rpim	0.076	0.042	0.297
Number of reflections	8404	445	430
<I/σ(I)>	11.5
Completeness [%]	94.6	89.4	96
Redundancy	4.2	5.2	3.2
CC(1/2)		0.983	0.584

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.5	287	0.02M CaCl2, 0.1M MgCl2, 15% (v/v) Glycerol, 25% (w/v) PEG 4K, 0.05M Tris pH 8.5