8VPW

Pseudomonas fluorescens G150T isocyanide hydratase at 298 K XFEL data, free enzyme

Replaces:  8TSF

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	72.129, 59.853, 56.144
Unit cell angles	90.00, 115.89, 90.00

Refinement procedure

Resolution	22.000 - 1.300
R-factor	0.1289
Rwork	0.128
R-free	0.15200
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.875
Data reduction software	cctbx.xfel
Data scaling software	cctbx.xfel.merge
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.000	1.320
High resolution limit [Å]	1.300	1.300
Number of reflections	52803	2562
<I/σ(I)>	5	1.32
Completeness [%]	100.0	100
Redundancy	54.11	16.43
CC(1/2)	0.986	0.428

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