6WNK

Macrocyclic peptides TDI5575 that selectively inhibit the Mycobacterium tuberculosis proteasome

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.07812
Spacegroup name	P 1 21 1
Unit cell lengths	155.635, 115.949, 208.113
Unit cell angles	90.00, 91.58, 90.00

Refinement procedure

Resolution	87.590 - 2.280
R-factor	0.2015
Rwork	0.200
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5trg
RMSD bond length	0.003
RMSD bond angle	0.599
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.970	2.400
High resolution limit [Å]	2.280	2.280
Rmerge	0.110	0.850
Number of reflections	332027	48823
<I/σ(I)>	10.7	2.3
Completeness [%]	98.2	99.2
Redundancy	7	7.2
CC(1/2)	0.997	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	277	60mM sodium citrate (pH 6.2), 15% PEG-3350