6JFQ

K2U 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	95.429, 120.699, 47.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.780 - 2.200
R-factor	0.20976
Rwork	0.208
R-free	0.25192
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lm4
RMSD bond length	0.009
RMSD bond angle	1.667
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	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.167	0.107	0.499
Rmeas	0.180	0.114	0.574
Rpim	0.064	0.038	0.274
Number of reflections	13884	776	623
<I/σ(I)>	13.7
Completeness [%]	97.4	98.5	90
Redundancy	5.9	8.5	3.3
CC(1/2)		0.991	0.305

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