6NAC

Crystal structure of [FeFe]-hydrogenase I (CpI) solved with single pulse free electron laser data

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE XPP
Synchrotron site	SLAC LCLS
Beamline	XPP
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-31
Detector	CS-PAD CXI-1
Wavelength(s)	1.3099
Spacegroup name	P 42 21 2
Unit cell lengths	111.165, 111.165, 104.007
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.097 - 1.550
R-factor	0.2405
Rwork	0.239
R-free	0.28490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c8y
RMSD bond length	0.003
RMSD bond angle	0.627
Data reduction software	cctbx.xfel
Data scaling software	cctbx.prime
Phasing software	MOLREP
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.100	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.652	0.838
Number of reflections	90398	7822
<I/σ(I)>	15.5	1.7
Completeness [%]	95.5	83.3
Redundancy	6.6	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	4.6	298	25% PEG 4000, 0.1M Sodium acetate (pH 4.6), 0.1M Sodium sulfate,