6JES

Apo 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	2016-09-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97940
Spacegroup name	P 21 21 21
Unit cell lengths	40.131, 71.334, 111.317
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.990 - 1.750
R-factor	0.1946
Rwork	0.193
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1y6h
RMSD bond length	0.020
RMSD bond angle	2.004
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	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.070	0.037	0.495
Rmeas	0.074	0.039	0.517
Rpim	0.021	0.011	0.147
Number of reflections	32969	1818	1609
<I/σ(I)>	5.9
Completeness [%]	99.6	99.3	99.9
Redundancy	11.9	13.1	11.7
CC(1/2)		0.988	0.965

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