2HLJ

CRYSTAL STRUCTURE OF A PUTATIVE THIOESTERASE (KT2440) FROM PSEUDOMONAS PUTIDA KT2440 AT 2.00 A RESOLUTION

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-06-18
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97934, 0.97915, 0.91837
Spacegroup name	P 21 21 2
Unit cell lengths	53.809, 73.613, 39.752
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.323 - 2.000
R-factor	0.17
Rwork	0.167
R-free	0.22700
Structure solution method	MAD
RMSD bond length	0.014
RMSD bond angle	1.447
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.323	29.330	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.085	0.044	0.287
Total number of observations		433	2855
Number of reflections	11181
<I/σ(I)>	6.7	13.1	2.6
Completeness [%]	99.9	94.3	100
Redundancy	3.6	3	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP	6.9	277	0.2M K2NO3, 20.0% PEG-3350, No Buffer, pH 6.9, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K