6QDY

The crystal structure of Sporosarcina pasteurii urease in complex with its substrate urea

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)	0.9672
Spacegroup name	P 63 2 2
Unit cell lengths	131.565, 131.565, 188.683
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	97.535 - 1.416
R-factor	0.0962
Rwork	0.095
R-free	0.11910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ol4
RMSD bond length	0.007
RMSD bond angle	1.046
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	113.940	1.440
High resolution limit [Å]	1.416	1.420
Rmerge	0.087	0.802
Rmeas	0.092	0.893
Rpim	0.028	0.375
Number of reflections	177668	6361
<I/σ(I)>	25	2.3
Completeness [%]	98.1	72.4
Redundancy	19.3	8.1
CC(1/2)	0.999	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	293	1.8 M ammonium sulfate, 100 mM citrate pH 6.3, 100 mM sodium fluoride, 200 mM urea