4AC7

The crystal structure of Sporosarcina pasteurii urease in complex with citrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-30
Detector	MARRESEARCH
Spacegroup name	P 63 2 2
Unit cell lengths	131.555, 131.555, 189.521
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	113.930 - 1.500
R-factor	0.11847
Rwork	0.117
R-free	0.14605
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1S3T DEPLETED OF WATERS SULPHATES AND BORATE WAS USED AS A MODEL FOR RIGID BODY REFINEMENT FOLLOWED BY REFINEMENT AND MODEL BUILDING
RMSD bond length	0.010
RMSD bond angle	1.448
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	113.930	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.100	0.580
Number of reflections	153738
<I/σ(I)>	22.6	4
Completeness [%]	99.9	100
Redundancy	15.5	9.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.3		1.8 M AMMONIUM SULPHATE, 100 MM CITRATE PH 6.3, 50 MM NA2SO3