6RP1

1.49 A RESOLUTION OF SPOROSARCINA PASTEURII UREASE INHIBITED IN THE PRESENCE OF NBPTO AT pH 6.5

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	2018-11-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9797
Spacegroup name	P 63 2 2
Unit cell lengths	131.813, 131.813, 189.028
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	114.150 - 1.490
R-factor	0.13702
Rwork	0.136
R-free	0.15302
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ol4
RMSD bond length	0.010
RMSD bond angle	1.442
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	114.150	1.520
High resolution limit [Å]	1.490	1.490
Rmerge	0.123	1.933
Rmeas	0.133	2.115
Rpim	0.036	0.607
Number of reflections	156618	7624
<I/σ(I)>	15.3	1.5
Completeness [%]	99.8	99.4
Redundancy	13.2	11.8
CC(1/2)	0.999	0.575

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Protein dissolved in 50 mM HEPES, pH 7.5, 2 mM EDTA, 4 mM NBPTO. Precipitant solution consisting of 100 mM citrate buffer, 1.7-1.9 M ammonium sulfate, 4 mM NBPTO, at pH 6.5.