5UFJ

Crystal Structure of Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT Compound 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11
Spacegroup name	P 21 21 21
Unit cell lengths	56.411, 58.881, 174.386
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.764 - 2.050
R-factor	0.2132
Rwork	0.211
R-free	0.25390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e83
RMSD bond length	0.009
RMSD bond angle	1.053
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.050
Number of reflections	37327
<I/σ(I)>	14.27
Completeness [%]	100.0
Redundancy	12.8
CC(1/2)	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	0.1 M Hepes pH 7.4, 40 mM NaCl, 29 % PEG3350