1RQA

Crystallographic Analysis of the Interaction of Nitric Oxide with Quaternary-T Human Hemoglobin. Beta W73E hemoglobin exposed to NO under anaerobic conditions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1998-09-23
Detector	SDMS
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	95.300, 97.800, 66.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.110
R-factor	0.19242
Rwork	0.188
R-free	0.23107
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	betaW37E deoxyhemoglobin to be deposited in PDB
RMSD bond length	0.023
RMSD bond angle	2.332
Data reduction software	SDMS
Data scaling software	SDMS
Phasing software	X-PLOR
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.048	2.270
High resolution limit [Å]	2.110	2.110
Rmerge	0.085	0.231
Number of reflections	42912
<I/σ(I)>	9.6	2
Completeness [%]	98.0	90.5
Redundancy	6.6	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7	298	10 mg/mL human hemoglobin, 10 mM potassium phosphate, 100 mM potassium chloride, 10-12% PEG 6000, 3mM sodium dithionite (under anaerobic conditions), pH 7.0, BATCH METHOD, temperature 298K