6JF4

K1U 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	2018-10-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97960
Spacegroup name	P 21 21 21
Unit cell lengths	40.967, 77.351, 96.582
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.920 - 2.000
R-factor	0.18523
Rwork	0.183
R-free	0.22532
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jes
RMSD bond length	0.010
RMSD bond angle	1.692
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

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	0.139	0.097	0.461
Rmeas	0.149	0.102	0.524
Rpim	0.051	0.032	0.239
Number of reflections	20689	1170	983
<I/σ(I)>	16
Completeness [%]	96.8	97.3	92.3
Redundancy	6.7	9.5	3.9
CC(1/2)		0.991	0.375

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