6ZO0

2.23 A resolution 3,4-dimethylcatechol (3,4-dimethylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 63 2 2
Unit cell lengths	131.501, 131.501, 188.710
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	113.883 - 2.230
Rwork	0.161
R-free	0.21620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g4h
RMSD bond length	0.009
RMSD bond angle	1.861
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]	188.710	2.300
High resolution limit [Å]	2.230	2.230
Rmerge	0.271	1.751
Rmeas	0.299	1.929
Rpim	0.125	0.804
Number of reflections	47585	4300
<I/σ(I)>	9	1.5
Completeness [%]	100.0	100
Redundancy	10.7	11
CC(1/2)	0.995	0.657

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	293	50 mM citrate buffer at pH 6.3, containing 1.6 - 2.0 M ammonium sulfate as a precipitant