9I77

Deubiquitinase DUB16 from Leishmania donovani

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-01
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9762
Spacegroup name	P 31 2 1
Unit cell lengths	86.400, 86.400, 125.570
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	74.480 - 1.700
Rwork	0.211
R-free	0.24250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.603
Data reduction software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.88))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.480	74.480	1.720
High resolution limit [Å]	1.690	9.110	1.690
Rmerge	0.060	0.022	3.738
Rmeas	0.063	0.024	3.956
Rpim	0.019	0.007	1.290
Number of reflections	60298	465	3084
<I/σ(I)>	19.4	90.1	0.5
Completeness [%]	100.0	99.8	99.8
Redundancy	19.7	17	18.3
CC(1/2)	1.000	1.000	0.420

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Sitting drops composed of equal volumes of protein at 16 mg.ml-1 in 150 mM NaCl, 25 mM Tris-HCl pH 8.0, 1 mM DTT and a crystallisation solution of 1.9 M ammonium sulphate in bis-Tris propane buffer (pH 7.0)