9REY

Sporosarcina pasteurii urease in complex with a hydrophilic derivative of Ebsulfur at 1.96 A

This is a non-PDB format compatible entry.

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 EIGER X 16M
Wavelength(s)	0.976
Spacegroup name	P 63 2 2
Unit cell lengths	131.202, 131.202, 188.949
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.730 - 1.960
R-factor	0.14151
Rwork	0.140
R-free	0.17843
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.632
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.690	2.000
High resolution limit [Å]	1.960	1.960
Rmerge	0.170	1.827
Rmeas	0.181	1.935
Rpim	0.043	0.461
Number of reflections	69291	4374
<I/σ(I)>	12.8	1.5
Completeness [%]	100.0	100
Redundancy	16.9	17.5
CC(1/2)	0.999	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	293	1.7-2.1 M ammonium sulfate, 100 mM citrate, pH 6.3