6XE7

Carbonmonoxy hemoglobin in complex with the antisickling agent methyl 2-((2-formyl-3-hydroxyphenoxy)methyl)nicotinate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	PIXEL
Collection date	2017-06-15
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5419
Spacegroup name	P 21 21 21
Unit cell lengths	62.637, 82.764, 104.769
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.290 - 2.000
R-factor	0.2021
Rwork	0.199
R-free	0.25140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bbb
RMSD bond length	0.004
RMSD bond angle	0.798
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]	29.292	29.290	2.070
High resolution limit [Å]	2.000	4.300	2.000
Rmerge	0.079	0.038	0.428
Rmeas	0.090	0.043	0.497
Total number of observations		16820	15923
Number of reflections	37109	3772	3683
<I/σ(I)>	8.5	22.2	2.3
Completeness [%]	98.9	95.2	99.7
Redundancy	4.04	4.15	3.81

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.4	298	25% PEG 6000, 10 mM HEPES