5OL4

1.28 A resolution of Sporosarcina pasteurii urease inhibited in the presence of NBPT

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	2016-06-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.934
Spacegroup name	P 63 2 2
Unit cell lengths	131.742, 131.742, 188.930
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	114.090 - 1.280
R-factor	0.11992
Rwork	0.119
R-free	0.13684
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ubp
RMSD bond length	0.007
RMSD bond angle	1.377
Data reduction software	XDS
Data scaling software	Aimless (0.2.8)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	114.090	1.300
High resolution limit [Å]	1.280	1.280
Rmerge	0.117	2.200
Rpim	0.033	0.625
Number of reflections	243939	11805
<I/σ(I)>	15.9	1.5
Completeness [%]	99.4	98.1
Redundancy	14.3	14.6
CC(1/2)	0.999	0.673

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