5MKR

HSP72-NBD bound to compound TCI 8 - Tyr15 in up-conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-27
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.5419
Spacegroup name	P 21 21 21
Unit cell lengths	50.677, 86.400, 100.232
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.980 - 1.870
R-factor	0.167
Rwork	0.165
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In-house
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.400	1.970
High resolution limit [Å]	1.870	1.870
Rpim	0.018	0.163
Number of reflections	35583
<I/σ(I)>	37.1	4.8
Completeness [%]	95.2	69.4
Redundancy	8.9	2.9
CC(1/2)	0.999	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.1	291	16% w/v PEG-3350, 0.06 M citric acid, 0.04 M BIS-TRIS propane. Inhibitor was pre-incubated with protein prior to co-crystallisation.