5TRR

Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide PKS2169

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-09-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.1
Spacegroup name	P 1 21 1
Unit cell lengths	120.297, 197.700, 165.184
Unit cell angles	90.00, 103.01, 90.00

Refinement procedure

Resolution	47.247 - 3.103
R-factor	0.1725
Rwork	0.171
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hfa
RMSD bond length	0.007
RMSD bond angle	0.772
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.247	3.200
High resolution limit [Å]	3.100	3.100
Rmerge	0.106	0.483
Number of reflections	131508
<I/σ(I)>	7.6	2.5
Completeness [%]	99.5	95.1
Redundancy	3.5	3.2
CC(1/2)	0.980	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	277	60 mM sodium citrate (pH 6.2) and 14% PEG-3350