6JF8

K4U bound crystal structure of class I type b peptide deformylase from Acinetobacter baumannii

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	PIXEL
Collection date	2017-12-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97942
Spacegroup name	P 1 21 1
Unit cell lengths	71.158, 40.034, 111.051
Unit cell angles	90.00, 90.02, 90.00

Refinement procedure

Resolution	49.990 - 1.700
R-factor	0.1735
Rwork	0.172
R-free	0.21050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jes
RMSD bond length	0.021
RMSD bond angle	2.108
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	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.118	0.094	0.563
Rmeas	0.133	0.107	0.655
Rpim	0.059	0.050	0.327
Number of reflections	68073	3253	3071
<I/σ(I)>	20.8
Completeness [%]	98.5	89.2	88.5
Redundancy	4.7	4.3	3.7
CC(1/2)		0.982	0.841

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	287	0.2 M Calcium acetate hydrate, 0.1 M sodium cacodylate trihydrate pH 6.5, 18% (w/v) polyethylene glycol 8000