5WOG

Human Hemoglobin immersed in Liquid Oxygen for 1 minute

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	75.360, 82.890, 83.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.445 - 1.540
R-factor	0.1846
Rwork	0.184
R-free	0.20650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dn1
RMSD bond length	0.007
RMSD bond angle	0.876
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]	41.445	41.445	1.290
High resolution limit [Å]	1.260	5.630	1.260
Rmerge	0.114	0.068	4.288
Rmeas	0.118	0.071	4.465
Number of reflections	140708	1759	10365
<I/σ(I)>	11.61	36.86	0.63
Completeness [%]	99.5	99.2	99.9
Redundancy	13.699	12.823	12.78
CC(1/2)	0.999	0.997	0.383

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