8Q2E

The 1.68-A X-ray crystal structure of Sporosarcina pasteurii urease inhibited by thiram and bound to dimethylditiocarbamate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97
Spacegroup name	P 63 2 2
Unit cell lengths	131.511, 131.511, 189.017
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	114.150 - 1.680
R-factor	0.13942
Rwork	0.138
R-free	0.16318
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.698
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	114.500	1.710
High resolution limit [Å]	1.680	1.680
Rmerge	0.136	2.400
Rmeas	0.142	2.500
Rpim	0.032	0.556
Number of reflections	109674	5354
<I/σ(I)>	18.9	1.6
Completeness [%]	100.0	100
Redundancy	19.7	20.4
CC(1/2)	0.999	0.738

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	100 mM citrate, pH 6.3, 1.6-2.1 M ammonium sulfate