8CGW

Insulin-regulated aminopeptidase (IRAP) in complex with an allosteric benzopyran-based inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976260
Spacegroup name	P 1 21 1
Unit cell lengths	68.377, 257.679, 73.494
Unit cell angles	90.00, 110.44, 90.00

Refinement procedure

Resolution	51.360 - 3.030
R-factor	0.205
Rwork	0.203
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.022
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.360	3.138
High resolution limit [Å]	3.030	3.030
Rmerge	0.041	0.329
Rpim	0.041	0.329
Number of reflections	42729	3519
<I/σ(I)>	13.17
Completeness [%]	92.7
Redundancy	1.9
CC(1/2)	0.997	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	278.15	0.1M MMT (Malic acid, MES, Tris) 25% w/v PEG 1500 20% EG