6JF7

K3U 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	2017-05-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97950
Spacegroup name	P 21 21 21
Unit cell lengths	39.513, 71.259, 110.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.990 - 2.000
R-factor	0.195
Rwork	0.192
R-free	0.24780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jes
RMSD bond length	0.016
RMSD bond angle	1.914
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	0.093	0.045	0.332
Rmeas	0.104	0.049	0.387
Rpim	0.045	0.019	0.191
Number of reflections	20960	1182	963
<I/σ(I)>	14.8
Completeness [%]	96.4	97	90.7
Redundancy	4.7	5.8	3.2
CC(1/2)		0.998	0.668

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