6WHN

Histone deacetylases complex with peptide macrocycles

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	293
Detector technology	CCD
Collection date	2018-02-15
Detector	RAYONIX MX300-HS
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	92.349, 97.665, 138.989
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.820 - 1.540
R-factor	0.1643
Rwork	0.163
R-free	0.19240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lxz
RMSD bond length	0.012
RMSD bond angle	1.231
Data reduction software	HKL-3000
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17rc1_3605)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.820	1.680
High resolution limit [Å]	1.540	1.540
Rmerge	0.098	0.731
Number of reflections	183886	17064
<I/σ(I)>	17.5	1.7
Completeness [%]	98.4
Redundancy	7
CC(1/2)	0.987	0.539

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	40% (v/v) PEG600 and 100mM CHES pH 9.5