1JIK

Crystal structure of S. aureus TyrRS in complex with SB-243545

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1997-06-06
Detector	SIEMENS
Wavelength(s)	1.5418
Spacegroup name	I 21 21 21
Unit cell lengths	66.620, 105.380, 140.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.800
R-factor	0.205 *
Rwork	0.205
R-free	0.30500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.100
Data reduction software	X-GEN
Data scaling software	XDS
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.850
High resolution limit [Å]	2.800	2.800
Rmerge	0.101	0.281
Total number of observations	18549 *
Number of reflections	9301
<I/σ(I)>	7	1.9
Completeness [%]	83.0	77
Redundancy	2	2

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)