5JOM

X-ray structure of CO-bound sperm whale myoglobin using a fixed target crystallography chip

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]	293
Detector technology	CCD
Collection date	2015-03-20
Detector	RAYONIX MX170-HS
Wavelength(s)	1.293
Spacegroup name	P 21 21 21
Unit cell lengths	38.130, 46.483, 84.521
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.430 - 1.900
R-factor	0.21402
Rwork	0.212
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vxa
RMSD bond length	0.015
RMSD bond angle	1.704
Data reduction software	CPPXFEL
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.430
High resolution limit [Å]	1.900	1.900
Number of reflections	12354
<I/σ(I)>	6
Completeness [%]	100.0
Redundancy	51.6
CC(1/2)	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	9	293	10 mM Tris-HCl, pH 9.0, 2.2-2.5 M ammonium sulfate