7B58

X-ray crystal structure of Sporosarcina pasteurii urease inhibited by Ag(PEt3)Cl determined at 1.72 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
Wavelength(s)	0.9762
Spacegroup name	P 63 2 2
Unit cell lengths	131.441, 131.441, 189.759
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	72.989 - 1.720
Rwork	0.155
R-free	0.18520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6g48
RMSD bond length	0.011
RMSD bond angle	1.708
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]	189.760	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.134	4.030
Rmeas	0.141	4.235
Rpim	0.044	1.297
Number of reflections	102636	5029
<I/σ(I)>	19.3	1
Completeness [%]	100.0	99.9
Redundancy	19.6	20.3
CC(1/2)	1.000	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	THE PROTEIN-LIGAND (300 microM) COMPLEX IN 50 mM HEPES BUFFER, PH 7.50 (ALSO CONTAINING 1% (V/V) DMSO), DILUTED 1:1 WITH A SOLUTION OF 1.4 M AMMONIUM SULFATE ALSO CONTAINING THE SAME CONCENTRATION OF LIGAND AND DMSO.