7ZW7

Crystal structure of Schistosoma mansoni HDAC8 in complex with a formate molecule in the active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 41 21 2
Unit cell lengths	70.957, 70.957, 180.514
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.890 - 2.850
R-factor	0.2363
Rwork	0.234
R-free	0.27490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz5
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19-4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.890	45.890	3.000
High resolution limit [Å]	2.850	9.010	2.850
Rmerge	0.466	0.096	2.319
Rmeas	0.498	0.105	2.473
Rpim	0.171	0.040	0.841
Number of reflections	11416	422	1610
<I/σ(I)>	4.6	13.6	1
Completeness [%]	99.9	98.6	99.9
Redundancy	8.1	6.4	8.4
CC(1/2)	0.973	0.995	0.332

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298.15	20% PEG 3350, 0.2M sodium formate, 0.1M bis-tris propane pH 6.5