4CEX

1.59 A resolution Fluoride 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	CCD
Collection date	2012-06-19
Detector	MARRESEARCH
Spacegroup name	P 63 2 2
Unit cell lengths	131.331, 131.331, 188.882
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	113.736 - 1.589
R-factor	0.131
Rwork	0.130
R-free	0.15020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ac7
RMSD bond length	0.011
RMSD bond angle	1.530
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	113.740	1.630
High resolution limit [Å]	1.590	1.590
Rmerge	0.100	0.520
Number of reflections	128776
<I/σ(I)>	19.7	4.6
Completeness [%]	100.0	100
Redundancy	14.4	8.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		1.8 M AMMONIUM SULPHATE, 50 MM SODIUM SULPHITE, 50 MM SODIUM CITRATE, 100 MM SODIUM FLUORIDE, pH 6.5