9F3W

CutC choline lyase in complex with fluoromethylcholine

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	90
Detector technology	PIXEL
Collection date	2021-09-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	89.329, 119.640, 214.620
Unit cell angles	77.80, 85.16, 69.27

Refinement procedure

Resolution	83.540 - 2.700
R-factor	0.2259
Rwork	0.223
R-free	0.28170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.211
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.290	2.850
High resolution limit [Å]	2.700	2.700
Rmerge	0.301	1.194
Rmeas	0.351	1.401
Rpim	0.181	0.727
Number of reflections	191409	26946
<I/σ(I)>	4.7	1.1
Completeness [%]	85.8	82.8
Redundancy	3.6	3.5
CC(1/2)		0.216

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	80 mM K/Na tartrate, 18% PEG 3350, 10 mM EDTA, 100 mM Bis-Tris (pH 7.5)