5E83

CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT440, CO-CRYSTALLIZATION EXPERIMENT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 21 21 21
Unit cell lengths	58.777, 59.104, 170.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.710 - 1.800
R-factor	0.1783
Rwork	0.177
R-free	0.20750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nej
RMSD bond length	0.006
RMSD bond angle	1.120
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.820
High resolution limit [Å]	1.800	1.800
Rmerge		0.570
Number of reflections	56423
<I/σ(I)>	12.4	3
Completeness [%]	99.1	98.6
Redundancy	7.7	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	294	0.1M HEPES, 25% PEG4000, PH 7.4, 40 MM NACL