6JF5

K2U 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	2018-10-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97960
Spacegroup name	P 21 21 21
Unit cell lengths	41.072, 76.755, 96.503
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.690 - 2.000
R-factor	0.18417
Rwork	0.182
R-free	0.21773
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jes
RMSD bond length	0.011
RMSD bond angle	1.666
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	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.141	0.081	0.503
Rmeas	0.152	0.086	0.568
Rpim	0.056	0.029	0.254
Number of reflections	20674	1163	975
<I/σ(I)>	15.9
Completeness [%]	97.2	97.2	92.8
Redundancy	6.1	8.2	4.1
CC(1/2)		0.995	0.379

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