4PNJ

Recombinant Sperm Whale P6 Myoglobin 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	2012-12-07
Detector	CS-PAD CXI-1
Wavelength(s)	1.31
Spacegroup name	P 6
Unit cell lengths	90.309, 90.309, 45.204
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.105 - 1.360
R-factor	0.1603
Rwork	0.159
R-free	0.18810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vxa
RMSD bond length	0.013
RMSD bond angle	1.432
Data reduction software	cctbx.xfel
Phasing software	MOLREP (11.0.05)
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.150	1.370
High resolution limit [Å]	1.360	1.360
Number of reflections	43767
<I/σ(I)>	33.94
Completeness [%]	95.7	52
Redundancy	25.1	1.57

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	295	2.2 - 2.8M (NH4)2SO4 in 20mM TrisHCl