6WHZ

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)	0.97648
Spacegroup name	P 21 21 21
Unit cell lengths	92.477, 94.802, 138.813
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.900 - 2.900
R-factor	0.2295
Rwork	0.227
R-free	0.28130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lxz
RMSD bond length	0.002
RMSD bond angle	0.431
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17rc1_3605)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.900	3.080
High resolution limit [Å]	2.900	2.900
Rmerge	0.290	0.203
Number of reflections	27684	4391
<I/σ(I)>	7.6	1.1
Completeness [%]	100.0
Redundancy	7.3
CC(1/2)	0.991	0.548

Crystallization Conditions

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