9TDA

ERAP1 in complex with 1-[2-(5-bromo-7-fluoro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetamido]-4,4-difluorocyclohexane-1-carboxylic acid

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-02
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	112.809, 140.226, 57.742
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.900 - 1.550
R-factor	0.1685
Rwork	0.167
R-free	0.20020
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	BUSTER
Refinement software	BUSTER (2.11.8 (10-JUL-2024))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.000	1.680
High resolution limit [Å]	1.550	1.550
Rmeas	0.154
Number of reflections	101757	5088
<I/σ(I)>	10.6
Completeness [%]	76.4
Redundancy	13.7
CC(1/2)		0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	5% w/v PEG 1500, 0.1 M SPG buffer pH 4.8