5WOH

Human Hemoglobin Immersed in Liquid Oxygen for 20 seconds

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	75.430, 83.120, 83.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.715 - 1.580
R-factor	0.1831
Rwork	0.182
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dn1
RMSD bond length	0.007
RMSD bond angle	0.899
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.715	37.715	1.350
High resolution limit [Å]	1.320	5.900	1.320
Rmerge	0.105	0.064	2.070
Rmeas	0.108	0.067	2.150
Total number of observations	1747662
Number of reflections	72681	1546	9002
<I/σ(I)>	14.17	39.99	1.42
Completeness [%]	99.7	99.2	99.4
Redundancy	14.151	12.46	13.345
CC(1/2)	0.999	0.998	0.543

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		277.15	1 mL of 40 mg/mL hemoglobin + 2.65 M (final concentration) phosphate buffer, topped with 100 uL toluene