6JFR

K3U 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	95.792, 120.709, 47.281
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.990 - 2.400
R-factor	0.2026
Rwork	0.200
R-free	0.25430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lm4
RMSD bond length	0.015
RMSD bond angle	1.806
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	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.120	0.084	0.266
Rmeas	0.132	0.090	0.313
Rpim	0.052	0.033	0.162
Number of reflections	10475	606	482
<I/σ(I)>	16.4
Completeness [%]	94.7	97.4	88.6
Redundancy	4.8	6.7	2.9
CC(1/2)		0.995	0.792

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