5TOO

Crystal structure of alkaline phosphatase PafA T79S, N100A, K162A, R164A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	I 4
Unit cell lengths	113.329, 113.329, 69.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.009 - 2.031
R-factor	0.1724
Rwork	0.170
R-free	0.20860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tj3
RMSD bond length	0.013
RMSD bond angle	1.184
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.010	2.080
High resolution limit [Å]	2.030	2.030
Rmerge	0.168	1.518
Number of reflections	28568
<I/σ(I)>	9.6
Completeness [%]	99.9	99.9
Redundancy	8.5	8.8
CC(1/2)	0.995	0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.4	291	22% PEG3350, 0.1 M sodium acetate, pH 4.4, 0.2 M ammonium sulfate