1NJ5

Crystal structure of Prolyl-tRNA Synthetase from Methanothermobacter thermautotrophicus bound to proline sulfamoyl adenylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-ID-B
Synchrotron site	APS
Beamline	14-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2002-03-19
Detector	ADSC QUANTUM 4
Wavelength(s)	0.98000
Spacegroup name	P 65 2 2
Unit cell lengths	143.955, 143.955, 163.936
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 * - 2.800
R-factor	0.2221
Rwork	0.222
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Methanocaldococcus janaschii Proline tRNA Synthetase
RMSD bond length	0.008
RMSD bond angle	22.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.079	0.930
Number of reflections	25241
<I/σ(I)>	24.9	2.1
Completeness [%]	99.8	99.5
Redundancy	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8.5 *	12-25 *	Tris, Beta-Mercaptoethanol, MgCl2,NaCl, Proline sulfamoyl adenylate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mg/ml)
2	1	drop	Tris	20 (mM)	pH8.5
3	1	drop		200 (mM)
4	1	drop	2-mercaptoethanol	5 (mM)
5	1	reservoir	ammonium sulfate	0.2 (M)
6	1	reservoir	PEG4000	20-30 (%)
7	1	reservoir	2-mercaptoethanol	5 (mM)
8	1	reservoir		0.1 (M)	pH4.5