6JF6

Met-ala-ser 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	2016-11-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.48560
Spacegroup name	P 1 21 1
Unit cell lengths	71.370, 39.347, 110.353
Unit cell angles	90.00, 89.98, 90.00

Refinement procedure

Resolution	49.990 - 2.350
R-factor	0.2144
Rwork	0.210
R-free	0.29160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jes
RMSD bond length	0.012
RMSD bond angle	1.611
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	2.390
High resolution limit [Å]	2.350	6.370	2.350
Rmerge	0.146	0.112	0.484
Rmeas	0.159	0.123	0.533
Rpim	0.062	0.050	0.220
Total number of observations	168949
Number of reflections	26193	1405	1275
<I/σ(I)>	4.4
Completeness [%]	99.8	99.5	99.2
Redundancy	6.5	6	5.6
CC(1/2)		0.986	0.920

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