12GR

HDAC1-MTA1 in complex with TICA (5-(Thiophen-2-yl)Isoxazole-3-Carboxylic Acid), the hydrolysis product of WNA1 by HDAC1

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97915
Spacegroup name	P 32 2 1
Unit cell lengths	107.921, 107.921, 133.497
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.180 - 2.300
R-factor	0.1724
Rwork	0.170
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.868
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (2.1_6048)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.180	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	39904	3867
<I/σ(I)>	7.6
Completeness [%]	98.7
Redundancy	4.2
CC(1/2)	0.952	0.507

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Na HEPES (pH 7.5), 1.8 M ammonium sulfate, and 5% PEG400