2XKJ

CRYSTAL STRUCTURE OF CATALYTIC CORE OF A. BAUMANNII TOPO IV (PARE- PARC FUSION TRUNCATE)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	C 1 2 1
Unit cell lengths	163.389, 74.433, 80.211
Unit cell angles	90.00, 107.96, 90.00

Refinement procedure

Resolution	24.909 - 2.200
R-factor	0.1634
Rwork	0.161
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	DOMAINS FROM PDB ENTRY 2XCS
RMSD bond length	0.008
RMSD bond angle	1.090
Data reduction software	HKL
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.087	0.410
Number of reflections	46394
<I/σ(I)>	13.7	3.5
Completeness [%]	99.9	100
Redundancy	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			HANGING DROP VAPOUR DIFFUSION METHOD USING 0.2 M LITHIUM SULFATE, 0.1 M TRIS PH 8.5, 16% PEG 4000 AS THE PRECIPITATING AGENT