6T6R

Human endoplasmic reticulum aminopeptidase 1 (ERAP1) in complex with (4aR,5S,6R,8S,8aR)-5-(2-(Furan-3-yl)ethyl)-8-hydroxy-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 2
Unit cell lengths	113.220, 140.260, 57.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.450 - 1.670
R-factor	0.17
Rwork	0.169
R-free	0.19400
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.610	1.710
High resolution limit [Å]	1.670	1.670
Rmerge	0.094	1.042
Number of reflections	107621	51056
<I/σ(I)>	10.7	1.5
Completeness [%]	100.0	100
Redundancy	6.4	6.5
CC(1/2)	0.997	0.474

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	PACT condition D1 (0.1M MMT, pH 4.0, 25% PEG 1500), MMT = DL-malic acid, MES monohydrate, Tris