9REX

Sporosarcina pasteurii urease in complex with an Ebsulfur derivative at 1.95 A

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	2024-05-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 63 2 2
Unit cell lengths	131.368, 131.368, 188.863
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.730 - 1.950
R-factor	0.15091
Rwork	0.149
R-free	0.18688
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.642
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]	48.730	1.990
High resolution limit [Å]	1.950	1.950
Rmerge	0.195	1.955
Rmeas	0.210	2.102
Rpim	0.057	0.567
Number of reflections	70426	4453
<I/σ(I)>	10.3	1.6
Completeness [%]	99.9	100
Redundancy	13.6
CC(1/2)	0.998	0.790

Crystallization Conditions

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