4MOB

Acyl-Coenzyme A thioesterase 12 in complex with ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	I 2 3
Unit cell lengths	138.850, 138.850, 138.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.712 - 2.401
R-factor	0.1634
Rwork	0.161
R-free	0.21140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.232
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER (for MR)
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.712	2.510
High resolution limit [Å]	2.400	2.400
Rmerge		1.344
Number of reflections	17555
<I/σ(I)>	2.6	2.6
Completeness [%]	100.0	100
Redundancy		21.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	275 mM potassium phosphate dibasic, 12.5% PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 296K