6JFS

K4U 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	2018-02-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97960
Spacegroup name	C 2 2 21
Unit cell lengths	95.760, 120.396, 47.208
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.640 - 2.250
R-factor	0.21195
Rwork	0.209
R-free	0.26806
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lm4
RMSD bond length	0.007
RMSD bond angle	1.510
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.290
High resolution limit [Å]	2.250	6.100	2.250
Rmerge	0.154	0.083	0.501
Rmeas	0.164	0.088	0.553
Rpim	0.056	0.029	0.226
Number of reflections	13206	739	593
<I/σ(I)>	7.9
Completeness [%]	99.0	99.1	93.2
Redundancy	7.3	9	5
CC(1/2)		0.994	0.567

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