6N03

CO-bound Sperm Whale Myoglobin, room temperature structure, last 2 degrees of 5 degree total oscillation and 160 kGy dose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE G3
Synchrotron site	CHESS
Beamline	G3
Temperature [K]	298
Detector technology	PIXEL
Collection date	2018-03-04
Detector	DECTRIS EIGER X 1M
Wavelength(s)	1.216
Spacegroup name	P 21 21 21
Unit cell lengths	37.030, 45.900, 82.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.160 - 2.100
R-factor	0.2027
Rwork	0.199
R-free	0.28470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vxa
RMSD bond length	0.008
RMSD bond angle	1.017
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.160	2.175
High resolution limit [Å]	2.100	2.100
Rmeas	0.258	5.117
Rpim	0.062	1.234
Number of reflections	8687	853
<I/σ(I)>	9.5	1.04
Completeness [%]	99.8	99.65
Redundancy	17.1	16.6
CC(1/2)	0.997	0.253

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		295	CO-SWMb crystals were homogenized in 10 mM Tris-HCl pH 9.0 and 3.2 M ammonium sulfate and washed two to three times with the same CO-saturated solution.