6JF3

Actinonin 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 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97942
Spacegroup name	P 21 21 21
Unit cell lengths	39.728, 70.786, 110.859
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.990 - 2.010
R-factor	0.2032
Rwork	0.200
R-free	0.26210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jes
RMSD bond length	0.015
RMSD bond angle	1.756
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	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.149	0.081	0.493
Rmeas	0.159	0.085	0.552
Rpim	0.052	0.026	0.237
Number of reflections	20895	1178	958
<I/σ(I)>	6.7
Completeness [%]	96.7	97.5	90.6
Redundancy	7.5	10.1	4.4
CC(1/2)		0.993	0.383

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