3R3F

Crystal structure of Arthrobacter sp. strain SU 4-hydroxybenzoyl CoA thioesterase mutant T77A complexed with 4-hydroxyphenacyl CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	2002-09-23
Detector	SIEMENS HI-STAR
Wavelength(s)	1.54178
Spacegroup name	P 32 2 1
Unit cell lengths	112.400, 112.400, 60.400
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.750
R-factor	0.19564
Rwork	0.194
R-free	0.23261
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q4s
RMSD bond length	0.012
RMSD bond angle	2.061
Data reduction software	SAINT
Data scaling software	SAINT
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.800
High resolution limit [Å]	1.750	1.750
Rmerge	0.069	0.301
Number of reflections	40350
<I/σ(I)>	24.1	1.7
Completeness [%]	95.5	66.4
Redundancy	3.7	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	20% PEG3400, 200 mM LiCl, 100 mM MOPS, 1 mM 4-HYDROXYPHENACYL COA, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K