4MPJ

Phosphorylation of an active site threonine in the benzyolformate decarboxylase mutant S26T by phosphonate inactivation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-30
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03
Spacegroup name	I 2 2 2
Unit cell lengths	81.254, 95.343, 137.114
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.743 - 1.500
R-factor	0.1187
Rwork	0.118
R-free	0.14190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.129
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.530
High resolution limit [Å]	1.500	1.500
Number of reflections	84942
Completeness [%]	99.8	99.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	22% PEG400, 150 mM calcium chloride, 150 mM Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K