3CJY

Crystal structure of putative thioesterase (YP_496845.1) from Novosphingobium aromaticivorans DSM 12444 at 1.70 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	2008-02-29
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837, 0.97932, 0.97914
Spacegroup name	C 2 2 21
Unit cell lengths	60.053, 111.755, 74.967
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.161 - 1.700
R-factor	0.174
Rwork	0.173
R-free	0.20300
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.730
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.161	29.161	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.088	0.032	0.636
Total number of observations		1260	8335
Number of reflections	28153
<I/σ(I)>	7	18.3	1.2
Completeness [%]	100.0	98.3	100
Redundancy	4	3.5	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.19	293	NANODROP, 0.19M Calcium chloride, 19.6% PEG 400, 5.0% Glycerol, 0.1M HEPES pH 7.19, VAPOR DIFFUSION, SITTING DROP, temperature 293K