2V0C

LEUCYL-TRNA SYNTHETASE FROM THERMUS THERMOPHILUS COMPLEXED WITH A SULPHAMOYL ANALOGUE OF LEUCYL-ADENYLATE In the synthetic site and an adduct of AMP with 5-Fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole (AN2690) in the editing site

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
Collection date	2006-03-20
Detector	ADSC CCD
Spacegroup name	C 2 2 21
Unit cell lengths	101.830, 154.230, 174.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.370 - 1.850
R-factor	0.181
Rwork	0.180
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h3n
RMSD bond length	0.014
RMSD bond angle	1.494
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.900
High resolution limit [Å]	1.850	1.850
Rmerge	0.060	0.550
Number of reflections	472672
<I/σ(I)>	13.86	2.42
Completeness [%]	99.3	91.2
Redundancy	4.1	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				PROTEIN 10 MG/ML IN 50MM BIS-TRIS PROPANE BUFFER PH 6.0-6.5 2MM DTT, 20MM MGCL2, 1MM NAN3, 18% AMMONIUM SULPHATE EQUILBRIATED AGAINST 30-38% AMMONIUM SULPHATE IN 100MM BIS-TRIS PROPANE BUFFER PH 6.0-6.5.