6JEU

K1U 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	39.852, 39.852, 187.692
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.990 - 2.100
R-factor	0.2188
Rwork	0.215
R-free	0.27990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jer
RMSD bond length	0.016
RMSD bond angle	1.960
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	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.152	0.102	0.551
Rmeas	0.172	0.116	0.620
Rpim	0.078	0.055	0.282
Number of reflections	18902	869	898
<I/σ(I)>	17.9
Completeness [%]	96.9	88.7	99.8
Redundancy	5	4.6	4.7
CC(1/2)		0.976	0.882

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