3A31

Crystal structure of putative threonyl-tRNA synthetase ThrRS-1 from Aeropyrum pernix (selenomethionine derivative)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-19
Detector	ADSC QUANTUM 4
Wavelength(s)	1.00, 0.97898, 0.97966
Spacegroup name	C 2 2 21
Unit cell lengths	82.000, 103.700, 112.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.000 - 2.500
R-factor	0.17
Rwork	0.170
R-free	0.24000
Structure solution method	MAD
RMSD bond length	0.021
RMSD bond angle	1.956
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHARP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.080	0.268
Number of reflections	17033
<I/σ(I)>	46.5	14.2
Completeness [%]	100.0	100
Redundancy	14.5	14.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.75	293	1.5M ammonium sulfate in 0.1M HEPES (pH7.5) buffer, pH 7.75, VAPOR DIFFUSION, HANGING DROP, temperature 293K