7UVB

CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT021601

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	2019-03-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11
Spacegroup name	P 21 21 21
Unit cell lengths	56.334, 58.881, 173.915
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.634 - 2.050
R-factor	0.2186
Rwork	0.215
R-free	0.27740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e83
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.634	39.634	2.160
High resolution limit [Å]	2.050	6.480	2.050
Rmerge		0.027	1.376
Rmeas	0.087	0.029	1.443
Rpim	0.026	0.009	0.428
Total number of observations	402048	12541	58755
Number of reflections	37176	1326	5325
<I/σ(I)>	15.5	58.9	1.7
Completeness [%]	99.8	99.5	99.5
Redundancy	10.8	9.5	11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	296	100 mM Hepes pH 7.4, 20 mM NaCl, 28-33% PEG 3350