7AWE

HUMAN IMMUNOPROTEASOME 20S PARTICLE IN COMPLEX WITH [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	P 1 21 1
Unit cell lengths	119.471, 206.048, 162.808
Unit cell angles	90.00, 106.69, 90.00

Refinement procedure

Resolution	155.950 - 2.288
R-factor	0.1794
Rwork	0.178
R-free	0.21440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.008
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	BUSTER (2.11.7 (18-SEP-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	155.950	2.567
High resolution limit [Å]	2.288	2.288
Rmeas	0.103	0.922
Rpim	0.050	0.450
Number of reflections	211175	10559
<I/σ(I)>	10.5
Completeness [%]	94.3	64.9
Redundancy	4.2	4.2
CC(1/2)	0.997	0.641

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	291	42 % MPD, 0.20 M NaSCN