5M3S

Low-dose fixed target serial synchrotron crystallography structure of Metmyoglobin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	294
Detector technology	PIXEL
Collection date	2016-06-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9686
Spacegroup name	P 6
Unit cell lengths	91.436, 91.436, 45.957
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.748 - 1.800
R-factor	0.1834
Rwork	0.180
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a6m
RMSD bond length	0.006
RMSD bond angle	0.858
Data reduction software	DIALS
Phasing software	PHASER
Refinement software	PHENIX ((1.11rc1_2513: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.760	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.761	0.958
Number of reflections	24300
<I/σ(I)>	1.65	0.23
Completeness [%]	100.0	100
Redundancy	75.2	56.43
CC(1/2)	0.978	0.589

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SMALL TUBES		294	Tris, HCl, ammonium sulfate