6XDT

Carbonmonoxy hemoglobin in complex with the antisickling agent methyl 5-((2-formyl-4-methoxyphenoxy)methyl)picolinate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	PIXEL
Collection date	2016-10-20
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5419
Spacegroup name	P 21 21 21
Unit cell lengths	62.681, 82.977, 105.025
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.319 - 1.900
R-factor	0.1909
Rwork	0.188
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bbb
RMSD bond length	0.006
RMSD bond angle	0.969
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.320	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.055	0.373
Rmeas	0.062	0.427
Number of reflections	40600	4331
<I/σ(I)>	13.4	3.3
Completeness [%]	92.5	86.9
Redundancy	4.27

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.4	298	25% PEG 6000, 100 mM HEPES buffer