1LO9

X-ray crystal structure of 4-hydroxybenzoyl CoA thioesterase mutant D17N complexed with 4-hydroxybenzoyl CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	275
Detector technology	AREA DETECTOR
Collection date	2001-10-16
Detector	SIEMENS HI-STAR
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	52.500, 55.800, 93.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.800
R-factor	0.148
Rwork	0.147
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bvq
RMSD bond length	0.014
RMSD bond angle	18.600 *
Data scaling software	SAINT
Phasing software	AMoRE
Refinement software	TNT (5F)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.930
High resolution limit [Å]	2.800	2.800
Rmerge	0.078 *	0.285 *
Number of reflections	3068	349 *
<I/σ(I)>	6.2	2.5
Completeness [%]	85.1	77.6
Redundancy	2.2	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sparse matrix screening *	7 *	4 *	PEG 5000-O-methylether, potassium chloride, MES, 4-hydroxybenzoyl CoA, pH 6.0, 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