5A6T

1.65 A resolution Sulphite inhibited Sporosarcina pasteurii urease

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	2014-01-14
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 63 2 2
Unit cell lengths	131.262, 131.262, 189.072
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	113.680 - 1.650
R-factor	0.12989
Rwork	0.129
R-free	0.15246
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ac7
RMSD bond length	0.022
RMSD bond angle	2.067
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	CCP4
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.690	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.100	0.470
Number of reflections	115020
<I/σ(I)>	29.4	5.7
Completeness [%]	99.8	99.2
Redundancy	21.5	12.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.3		1.8 M AMMONIUM SULFATE, 50 MM SODIUM CITRATE BUFFER PH 6.3, 50 MM SODIUM SULFITE