7ZCY

Sporosarcina pasteurii urease (SPU) co-crystallized in the presence of an Ebselen-derivative and bound to Se atoms

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	2020-10-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 63 2 2
Unit cell lengths	131.612, 131.612, 189.003
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	97.800 - 1.540
R-factor	0.13857
Rwork	0.137
R-free	0.15991
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g4h
RMSD bond length	0.013
RMSD bond angle	1.806
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	189.000	1.570
High resolution limit [Å]	1.540	1.540
Rmerge	0.094	2.301
Rmeas	0.099	2.422
Rpim	0.031	0.752
Number of reflections	142031	6976
<I/σ(I)>	20.9	1.6
Completeness [%]	100.0	100
Redundancy	19.5	19.9
CC(1/2)	1.000	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	6.3	293	Protein-ligand (1 mM ligand concentration) complex in 50 mM HEPES buffer, pH 7.50 (also containing 10% (V/V) DMSO), diluted 1:1 with 1.6-2.1 M ammonium sulfate also containing 100 mM sodium citrate at pH 6.3