1Q4T

crystal structure of 4-hydroxybenzoyl CoA thioesterase from Arthrobacter sp. strain SU complexed with 4-hydroxyphenyl CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	110
Detector technology	AREA DETECTOR
Collection date	2002-05-10
Detector	SIEMENS HI-STAR
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	112.500, 112.500, 60.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.600
R-factor	0.18
Rwork	0.179
R-free	0.21900
Structure solution method	MIR
RMSD bond length	0.012
RMSD bond angle	16.900 *
Data reduction software	SAINT
Data scaling software	SAINT
Phasing software	CNS
Refinement software	TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.049 *	0.391 *
Number of reflections	58417 *	4693 *
<I/σ(I)>	35.1	1.7
Completeness [%]	97.1 *	81
Redundancy	7.4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	4 *	PEG-3400, MOPS, LiCl, KCl, 4-hydroxyphenacyl CoA, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	18 (mg/ml)
2	1	drop	HEPES	10 (mM)	pH7.5
3	1	drop		150 (mM)
4	1	drop	1,4-dithio-D,L-threitol	1 (mM)
5	1	reservoir	PEG3400	17-20 (%)
6	1	reservoir	MOPS	100 (mM)	pH7.0
7	1	reservoir		200 (mM)