3CMR

E. coli alkaline phosphatase mutant R166S in complex with phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-20
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 63 2 2
Unit cell lengths	160.614, 160.614, 139.923
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.750 - 2.050
R-factor	0.182
Rwork	0.180
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1alk
RMSD bond length	0.017
RMSD bond angle	1.601
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.4.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.750	2.100
High resolution limit [Å]	2.050	2.050
Number of reflections	63497
<I/σ(I)>	21.3
Completeness [%]	99.9	99.8
Redundancy	26.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	298	22% PEG 3350, 0.2 M sodium citrate, 1 mM magnesium chloride, 5 mM sodium phosphate, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K