1M9P

Crystalline Human Carbonmonoxy Hemoglobin C 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	2001-06-27
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	56.000, 58.700, 175.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.100
Rwork	0.231
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bbb
RMSD bond length	0.013
RMSD bond angle	22.060 *
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]	20.000	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.081	0.306
Number of reflections	31220
<I/σ(I)>	11.1	1.4
Completeness [%]	90.0	56.9
Redundancy	20.1	1.54

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	298	21% Polyethylene glycol, 0.150M HEPES-Na, chloride anion traces, pH 7.1, VAPOR DIFFUSION, SITTING DROP, temperature 298K
1	VAPOR DIFFUSION, SITTING DROP	7.1	298	21% Polyethylene glycol, 0.150M HEPES-Na, chloride anion traces, pH 7.1, VAPOR DIFFUSION, SITTING DROP, temperature 298K
1	VAPOR DIFFUSION, SITTING DROP	7.1	298	21% Polyethylene glycol, 0.150M HEPES-Na, chloride anion traces, pH 7.1, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	protein	10-20 (mg/ml)
2	1	reservoir	sodium HEPES	0.1 (M)
3	1	reservoir	PEG4000	20-21 (%)
4	1	drop	protein	30 (mg/ml)
5	1	drop	sodium HEPES	0.1 (M)	pH7.1
6	1	drop	PEG4000	25 (%)