3R3C

Crystal structure of Arthrobacter sp. strain SU 4-hydroxybenzoyl CoA thioesterase mutant H64A 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	2002-07-09
Detector	SIEMENS HI-STAR
Wavelength(s)	1.54178
Spacegroup name	P 32 2 1
Unit cell lengths	112.600, 112.600, 60.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.800
R-factor	0.19555
Rwork	0.194
R-free	0.23247
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q4s
RMSD bond length	0.012
RMSD bond angle	2.176
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	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.064	0.297
Number of reflections	36908
<I/σ(I)>	27.9	2
Completeness [%]	94.2	82
Redundancy	3.9	2.2

Crystallization Conditions

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