5U3I

CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT compound 31

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	2016-10-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11
Spacegroup name	P 21 21 21
Unit cell lengths	57.385, 59.040, 172.637
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.805 - 1.950
R-factor	0.2084
Rwork	0.206
R-free	0.25280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e83
RMSD bond length	0.009
RMSD bond angle	0.971
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.060	1.700
Rpim	0.018	0.503
Number of reflections	43683
<I/σ(I)>	17.2	1.7
Completeness [%]	100.0	100
Redundancy	12.8	13.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	100 mM Hepes pH 7.4 20 mM NaCl 30 % PEG 3350