6JET

Actinonin bound crystal structure of class I type a 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	2015-05-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97960
Spacegroup name	P 1 21 1
Unit cell lengths	43.666, 112.903, 43.678
Unit cell angles	90.00, 102.85, 90.00

Refinement procedure

Resolution	49.990 - 2.600
R-factor	0.2496
Rwork	0.247
R-free	0.29510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jer
RMSD bond length	0.012
RMSD bond angle	1.696
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	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.108	0.088	0.220
Rmeas	0.117	0.095	0.236
Rpim	0.043	0.036	0.085
Number of reflections	16034	826	801
<I/σ(I)>	21.8
Completeness [%]	99.8	98.2	100
Redundancy	7.5	7.2	7.6
CC(1/2)		0.990	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.5	287	0.03 M MgCl2, 0.03 M CaCl2, 15% (v/v) PEGMME, 15% (w/v) PEG 20000, 0.1 M Tris (base)/ Bicine pH 8.5