5X04

12:0-ACP thioesterase from Umbellularia californica

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-09-27
Detector	MAR CCD 165 mm
Wavelength(s)	0.97776
Spacegroup name	P 21 21 21
Unit cell lengths	62.598, 69.874, 148.928
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.624 - 2.430
R-factor	0.2236
Rwork	0.220
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gak
RMSD bond length	0.004
RMSD bond angle	1.031
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.9_1692)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.510
High resolution limit [Å]	2.430	2.430
Rmerge	0.124	0.474
Number of reflections	25401	2457
<I/σ(I)>	12.6
Completeness [%]	99.8	98.28
Redundancy	11.9	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	300	25% PEG 3350, 0.2 M (NH4)2SO4, 0.1 M Tris-HCl