1NEJ

Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits The R2 Quaternary State At Neutral pH In The Presence Of Polyethylene Glycol: The 2.1 Angstrom Resolution Crystal Structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-12-03
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	58.000, 58.530, 171.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.100
Rwork	0.235
R-free	0.26800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m9p
RMSD bond length	0.013
RMSD bond angle	1.751
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.068	0.355
Number of reflections	32084
<I/σ(I)>	12.4	1.6
Completeness [%]	91.7	64.7
Redundancy	17	2.67

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	298	25% PEG 4000, 0.15M HEPES-Na,chloride anion traces; pH 7.1, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K