8VQ1

Pseudomonas fluorescens G150T isocyanide hydratase at 298 K XFEL data, thioimidate intermediate

Replaces:  8TSN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE MFX
Synchrotron site	SLAC LCLS
Beamline	MFX
Temperature [K]	298
Detector technology	CCD
Collection date	2021-04-10
Detector	RAYONIX MX340-HS
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	72.136, 59.758, 56.110
Unit cell angles	90.00, 115.88, 90.00

Refinement procedure

Resolution	21.980 - 1.300
R-factor	0.1383
Rwork	0.137
R-free	0.17130
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.787
Data reduction software	cctbx.xfel
Data scaling software	cctbx.xfel.merge
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.980	1.320
High resolution limit [Å]	1.300	1.300
Number of reflections	52683	2580
<I/σ(I)>	4.7	1.3
Completeness [%]	100.0	100
Redundancy	40.51	16.85
CC(1/2)	0.970	0.527

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.8	298	15.5% PEG 3350, 125 MM MGCL2, AND 62 MM TRIS-HCL PH 8.8