6ZO1

1.61 A resolution 3,5-dimethylcatechol (3,5-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	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	2017-07-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.966
Spacegroup name	P 63 2 2
Unit cell lengths	131.566, 131.566, 188.919
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.490 - 1.610
Rwork	0.136
R-free	0.15900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g4h
RMSD bond length	0.013
RMSD bond angle	1.822
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]	45.490	1.640
High resolution limit [Å]	1.610	1.610
Rmerge	0.097	1.659
Rmeas	0.109	1.867
Rpim	0.050	0.845
Number of reflections	123908	6001
<I/σ(I)>	12.4	1.5
Completeness [%]	99.8	99.6
Redundancy	8.7	8.9
CC(1/2)	0.999	0.610

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