6UND

Pseudomonas fluorescens isocyanide hydratase thioimidate intermediate at 298 K XFEL data

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	2018-11-12
Detector	RAYONIX MX340-HS
Wavelength(s)	1.3
Spacegroup name	P 1 21 1
Unit cell lengths	56.766, 57.424, 68.790
Unit cell angles	90.00, 112.74, 90.00

Refinement procedure

Resolution	20.100 - 1.550
R-factor	0.1642
Rwork	0.163
R-free	0.19080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3non
RMSD bond length	0.005
RMSD bond angle	0.778
Data reduction software	cctbx.xfel
Data scaling software	cctbx.prime
Phasing software	PHENIX (1.16_3549)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.100	1.570
High resolution limit [Å]	1.550	1.550
Number of reflections	60053	2970
<I/σ(I)>	58.4
Completeness [%]	99.9	99.4
Redundancy	53	5.5
CC(1/2)	0.963	0.140

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.8	298	31% PEG 3350, 250 mM MgCl2, 125 mM Tris-HCl, 2 mM DTT