7GYH

Crystal Structure of HSP72 in complex with ligand 10 at 15.96 MGy X-ray dose.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9192
Spacegroup name	P 21 21 21
Unit cell lengths	48.040, 89.890, 97.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.850 - 1.920
R-factor	0.18
Rwork	0.177
R-free	0.23700
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.010
Data scaling software	Aimless (0.7.1)
Phasing software	BUSTER (2.10.3)
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.850	38.850	1.970
High resolution limit [Å]	1.920	9.010	1.920
Rmerge	0.169	0.071	1.528
Rmeas	0.184	0.078	1.666
Rpim	0.073	0.033	0.658
Total number of observations	206841	2025	13733
Number of reflections	32987	384	2163
<I/σ(I)>	6	16.4	1.3
Completeness [%]	100.0	98.9	100
Redundancy	6.3	5.3	6.3
CC(1/2)	0.994	0.991	0.207

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	100 mM HEPES pH 7.5, 18-28% PEG 3350, 2 mM MgCL2, 2 mM NAH2PO4, 5 mM 8-BROMOADENOSINE