6HWM

Structure of Thermus thermophilus ClpP in complex with bortezomib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.7293
Spacegroup name	C 2 2 21
Unit cell lengths	135.139, 168.740, 166.083
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.286 - 2.700
R-factor	0.2078
Rwork	0.205
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kti
RMSD bond length	0.012
RMSD bond angle	1.377
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.286	2.796
High resolution limit [Å]	2.700	2.700
Rmeas	0.102	2.651
Number of reflections	52300	5126
<I/σ(I)>	16.98	0.93
Completeness [%]	99.9	99.57
Redundancy	13.5
CC(1/2)	0.999	0.648

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.8	293.15	100 mM Sodium acetate pH 4.8, 30% PEG 400, 10 mM bortezomib