7P7O

X-RAY CRYSTAL STRUCTURE OF SPOROSARCINA PASTEURII UREASE INHIBITED BY THE GOLD(I)-DIPHOSPHINE COMPOUND Au(PEt3)2Cl DETERMINED AT 1.87 ANGSTROMS

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	2019-11-30
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9762
Spacegroup name	P 63 2 2
Unit cell lengths	131.797, 131.797, 189.381
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.985 - 1.870
Rwork	0.165
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ol4
RMSD bond length	0.012
RMSD bond angle	1.895
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC (5.8.0258)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	114.000	1.910
High resolution limit [Å]	1.870	1.870
Rmerge	0.151	3.098
Rmeas	0.159	3.296
Rpim	0.038	0.778
Number of reflections	80498	4557
<I/σ(I)>	17.9	1.5
Completeness [%]	100.0	100
Redundancy	17.4	17.5
CC(1/2)	0.999	0.744

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	THE PROTEIN-LIGAND (1.2 mM) COMPLEX IN 50 MM HEPES BUFFER, PH 7.50 (ALSO CONTAINING 10% (V/V) DMSO), DILUTED 1:1 WITH A SOLUTION OF 1.2-1.7 M AMMONIUM SULFATE ALSO CONTAINING THE SAME CONCENTRATION OF LIGAND AND DMSO.