6HRQ

Crystal structure of Schistosoma mansoni HDAC8 complexed with NCC-149

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 1
Unit cell lengths	71.430, 71.480, 99.260
Unit cell angles	78.11, 75.54, 85.37

Refinement procedure

Resolution	47.158 - 1.845
R-factor	0.1515
Rwork	0.150
R-free	0.18320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz5
RMSD bond length	0.008
RMSD bond angle	0.832
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.900
High resolution limit [Å]	1.845	1.845
Rmerge	0.054	0.690
Number of reflections	152133	14354
<I/σ(I)>	15.4	1.78
Completeness [%]	95.1	89.64
Redundancy	3.5	3.3
CC(1/2)	0.999	0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M NA,K L-TARTRATE, 21% (W/V) PEG3350