7Q11

Crystal structure of CTX-M-14 in complex with Ixazomib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	41.485, 62.372, 87.187
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.590 - 1.140
R-factor	0.1318
Rwork	0.131
R-free	0.14320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gth
RMSD bond length	0.008
RMSD bond angle	1.187
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.460	1.180
High resolution limit [Å]	1.140	1.140
Rmeas	0.052	0.263
Number of reflections	83198	8214
<I/σ(I)>	29.01	8.06
Completeness [%]	100.0
Redundancy	12.4
CC(1/2)	1.000	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	30 % PEG8000, 0.2 M lithium sulfate, 0.1 M sodium acetate