6QGN

Crystal structure of APT1 bound to 2-Bromopalmitate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-11
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.91971
Spacegroup name	P 21 21 21
Unit cell lengths	58.900, 109.616, 174.713
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.427 - 2.099
R-factor	0.2322
Rwork	0.230
R-free	0.27330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5sym
RMSD bond length	0.007
RMSD bond angle	0.830
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.427	2.210
High resolution limit [Å]	2.090	2.090
Rmerge	0.100	0.500
Number of reflections	66902	9483
<I/σ(I)>	12.8	3.2
Completeness [%]	99.5	98.3
Redundancy	7.7	7
CC(1/2)	0.990	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	D1 Morpheus (Molecular Dimensions) 0.1 M imidazole, 0.1 M MES monohydrate, 20% v/v PEG 500 MME, 10% w/v PEG 2000, 20 mM 1,6-Hexanediol, 20 mM 1-Butanol, 20 mM 1,2-Propanediol, 20 mM 2- Propanol, 20 mM 1,4-Butanediol, 20 mM 1,3-Propanediol, pH 6.5.