6JEW

K3U bound crystal peptide deformylase from Acinetobacter baumanii

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	CCD
Collection date	2017-10-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97950
Spacegroup name	P 32
Unit cell lengths	39.493, 39.493, 187.119
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.990 - 2.000
R-factor	0.229
Rwork	0.226
R-free	0.29240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jer
RMSD bond length	0.015
RMSD bond angle	1.872
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	0.127	0.102	0.370
Rmeas	0.146	0.117	0.444
Rpim	0.071	0.056	0.242
Number of reflections	21486	945	1062
<I/σ(I)>	14
Completeness [%]	97.2	83.8	97.3
Redundancy	3.8	4.3	3
CC(1/2)		0.972	0.711

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