1JIL

Crystal structure of S. aureus TyrRS in complex with SB284485

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	CCD
Collection date	1998-06-15
Detector	CUSTOM-MADE
Wavelength(s)	1.000
Spacegroup name	I 21 21 21
Unit cell lengths	66.000, 102.900, 139.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 2.200
R-factor	0.183 *
Rwork	0.183
R-free	0.22100
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1jik
RMSD bond length	0.011
RMSD bond angle	1.500
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.066	0.149
Total number of observations	83183 *
Number of reflections	23968
<I/σ(I)>	16.9	3.3
Completeness [%]	97.0	69
Redundancy	3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.25	298	PEG 1000, CaCl2, pH 7.25, VAPOR DIFFUSION, SITTING DROP at 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	PEG1000	12-15 (M)
3	1	reservoir		0.15 (M)
4	1	reservoir	imidazole	0.2 (M)