6T26

X-ray crystal structure of Vibrio alkaline phosphatase with the non-competitive inhibitor cyclohexylamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	76.916, 85.270, 84.785
Unit cell angles	90.00, 113.55, 90.00

Refinement procedure

Resolution	28.721 - 2.265
R-factor	0.1623
Rwork	0.160
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e2d
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.15.2_3472: ???)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.430	29.430	2.320
High resolution limit [Å]	2.260	10.130	2.260
Rmerge	0.101	0.046	0.722
Rmeas	0.109	0.051	0.784
Rpim	0.042	0.020	0.303
Total number of observations	315308	3207	19763
Number of reflections	46452	536	3062
<I/σ(I)>	13	38.2	2.3
Completeness [%]	99.0	95.5	88.4
Redundancy	6.8	6	6.5
CC(1/2)	0.998	0.995	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	10 mg/mL Protein, 200 mM cyclohexylamine pH 8.0, 0.5 M NaCl, 22% (w/v) PEG3350 0.1 M Tris pH 7.0.