6R2O

Hemoglobin structure from serial crystallography with a 3D-printed nozzle.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE MFX
Synchrotron site	SLAC LCLS
Beamline	MFX
Temperature [K]	293
Detector technology	PIXEL
Collection date	2018-04-04
Detector	CS-PAD XPP
Wavelength(s)	1.734
Spacegroup name	P 21 21 21
Unit cell lengths	62.500, 80.800, 110.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.870 - 2.460
R-factor	0.1698
Rwork	0.166
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1y8k
RMSD bond length	0.003
RMSD bond angle	0.620
Data reduction software	CrystFEL (0.6.3+39640b93cddf9ab9272351cc7917fc158cd4d010)
Data scaling software	CrystFEL (0.7.0+7754d197)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.500
High resolution limit [Å]	2.460	2.460
Number of reflections	21072	2074
<I/σ(I)>	15.11	2.06
Completeness [%]	100.0	100
Redundancy	1059	99.5
CC(1/2)	0.990	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	in 26% PEG3350,10mM Hepes pH7.5, ratio 1:2, Stirring, O.D 10