6Q4R

High-resolution crystal structure of ERAP1 with bound phosphinic transition-state analogue 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	2018-06-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	P 2 21 21
Unit cell lengths	57.683, 116.669, 147.267
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.449 - 1.600
R-factor	0.1821
Rwork	0.180
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yd0
RMSD bond length	0.006
RMSD bond angle	0.850
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.450	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.117
Rmeas	0.130
Number of reflections	130971
<I/σ(I)>	9.95
Completeness [%]	99.5
Redundancy	5.6
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	100 mM DL-malic acid, Bis-tris propane, pH 7.0, 25% PEG 1500