1LO8

X-ray crystal structure of 4-hydroxybenzoyl CoA thioesterase complexed with 4-hydroxybenzyl CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	110
Detector technology	AREA DETECTOR
Collection date	2001-11-08
Detector	SIEMENS HI-STAR
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	49.400, 54.600, 93.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.800
R-factor	0.193
Rwork	0.192
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bvq
RMSD bond length	0.013
RMSD bond angle	17.600 *
Data scaling software	SAINT
Phasing software	AMoRE
Refinement software	TNT (5F)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.880
High resolution limit [Å]	1.800	1.800
Rmerge	0.051 *	0.261 *
Number of reflections	11789	1352 *
<I/σ(I)>	19.2	2.7
Completeness [%]	98.0	91.2
Redundancy	3.3	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sparse matrix screening *	7 *	4 *	PEG 8000, potassium chloride, succinate, 4-hydroxybenzyl CoA, pH 5.0, batch at 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	14 (mg/ml)
2	1	drop	HEPES	10 (mM)	pH7.0
3	1	drop		200 (mM)
4	1	drop	4-hydroxyphenacyl-CoA	5 (mM)
5	1	reservoir	PEG8000	10 (%)
6	1	reservoir		2 (%)
7	1	reservoir	succinate	100 (mM)	pH5.0