5THM

Esterase-6 from Drosophila melanogaster

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	2014-02-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9655
Spacegroup name	P 21 21 21
Unit cell lengths	67.713, 80.645, 107.038
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.322 - 2.150
R-factor	0.1582
Rwork	0.155
R-free	0.21040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fng
RMSD bond length	0.007
RMSD bond angle	0.915
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.322	2.520
High resolution limit [Å]	2.150	2.150
Rmerge	0.114
Number of reflections	31402
<I/σ(I)>	18.1
Completeness [%]	96.6
Redundancy	11.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277.15	0.2 M ammonium acetate, 0.1 M Tris pH 8.5 and 25 % w/v polyethylene glycol 3,350