5XWI

Crystal Structure of SPAP, an alkaline phosphatase from Sphingomonas showing covalent intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979576
Spacegroup name	P 41 21 2
Unit cell lengths	87.600, 87.600, 168.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.384 - 1.872
R-factor	0.1735
Rwork	0.172
R-free	0.21020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q3q
RMSD bond length	0.007
RMSD bond angle	1.095
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.400	1.980
High resolution limit [Å]	1.870	1.870
Rmerge	0.072	0.680
Number of reflections	54473
<I/σ(I)>	13.56
Completeness [%]	99.3	97.5
Redundancy	4	4.04
CC(1/2)	0.998	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	1.6M Ammonium Sulfate 100mM MES Buffer, pH 6.5, 1mM pNPP