3F0R

Crystal Structure Analysis of Human HDAC8 complexed with trichostatin A in a new monoclinic crystal form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-02-03
Detector	ADSC QUANTUM 270
Wavelength(s)	0.91240
Spacegroup name	P 1 21 1
Unit cell lengths	87.895, 90.705, 92.141
Unit cell angles	90.00, 94.63, 90.00

Refinement procedure

Resolution	40.970 - 2.540
R-factor	0.21
Rwork	0.210
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w22
RMSD bond length	0.007
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.630
High resolution limit [Å]	2.540	2.540
Rmerge	0.097	0.508
Number of reflections	45639
<I/σ(I)>	11.7	2.3
Completeness [%]	96.8	97.4
Redundancy	3.2	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	298	Final drop concentrations of 25 mM Tris, 2.5% glycerol, 75 mM KCl, 1-5% PEG 6000, 50 mM MES, 1 mM tri(2-carboxyethyl)phosphine (TCEP), 0.03 mM gly-gly-gly , pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 298K