6JFO

Formyl-Met-Ala-Ser 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 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97942
Spacegroup name	C 2 2 21
Unit cell lengths	94.733, 120.831, 47.393
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.990 - 1.600
R-factor	0.1838
Rwork	0.182
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lm4
RMSD bond length	0.023
RMSD bond angle	2.093
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	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.085	0.055	0.481
Rmeas	0.088	0.058	0.523
Rpim	0.025	0.016	0.197
Number of reflections	35695	1931	1702
<I/σ(I)>	10.5
Completeness [%]	99.1	99.4	95.5
Redundancy	9.3	12.3	5.2
CC(1/2)		0.998	0.457

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