6XD9

Carbonmonoxy hemoglobin in complex with the antisickling agent 2-hydroxy-6-((6-(hydroxymethyl)pyridin-2-yl)methoxy)benzaldehyde (VZHE039)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	PIXEL
Collection date	2016-09-13
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5419
Spacegroup name	P 21 21 21
Unit cell lengths	62.778, 82.628, 104.997
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.343 - 2.100
R-factor	0.2002
Rwork	0.197
R-free	0.25820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bbb
RMSD bond length	0.003
RMSD bond angle	0.696
Data reduction software	d*TREK
Data scaling software	CrystalClear (2.0)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.343	29.340	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.068	0.031	0.342
Rmeas	0.076	0.035	0.387
Number of reflections	31379	3320	3067
<I/σ(I)>	12.4	30	3.9
Completeness [%]	96.3	96	95.4
Redundancy	4.62	4.85	4.47

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.4	298	25% PEG 6000, 0.1M HEPES