6ZO3

1.55 A resolution 3,6-dimethylcatechol (3,6-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	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-13
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 63 2 2
Unit cell lengths	131.463, 131.463, 189.067
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.311 - 1.550
Rwork	0.136
R-free	0.15600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g4h
RMSD bond length	0.012
RMSD bond angle	1.765
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]	48.770	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.127	2.145
Rmeas	0.135	2.288
Rpim	0.046	0.792
Number of reflections	139215	6635
<I/σ(I)>	17.8	1.5
Completeness [%]	99.9	97.5
Redundancy	16	15.6
CC(1/2)	0.999	0.670

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