6JEX

K4U bound crystal peptide deformylase from Acinetobacter baumanii

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	2017-10-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97950
Spacegroup name	P 32
Unit cell lengths	40.176, 40.176, 187.645
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.990 - 2.110
R-factor	0.2011
Rwork	0.197
R-free	0.27210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jer
RMSD bond length	0.016
RMSD bond angle	1.894
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	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.105	0.073	0.316
Rmeas	0.129	0.091	0.389
Rpim	0.075	0.053	0.225
Number of reflections	19227	862	940
<I/σ(I)>	21.8
Completeness [%]	98.2	87.8	100
Redundancy	2.8	2.7	2.8
CC(1/2)		0.977	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.5	287	0.03 M MgCl2, 0.03 M CaCl2, 15% (v/v) PEGMME, 15% (w/v) PEG 20000, 0.1 M Tris (base)/ Bicine pH 8.5