4KK4

YwlE arginine phosphatase - C7S mutant with phosphorylated active site serine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-12-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	85.840, 39.340, 40.670
Unit cell angles	90.00, 89.70, 90.00

Refinement procedure

Resolution	18.414 - 1.800
R-factor	0.1745
Rwork	0.172
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.031
Data reduction software	DENZO
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.919	21.460	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.035	0.395
Total number of observations		956	6029
Number of reflections	12470
<I/σ(I)>	11.7	17.7	1.8
Completeness [%]	98.0	78.1	99.7
Redundancy	3.2	2.9	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	292	30% PEG400, 50 mM Tris-HCl, pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 292K