1BUW

CRYSTAL STRUCTURE OF S-NITROSO-NITROSYL HUMAN HEMOGLOBIN A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1997-04-15
Detector	SDMS
Spacegroup name	P 21 21 21
Unit cell lengths	97.100, 101.200, 61.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.900
R-factor	0.184
Rwork	0.184
R-free	0.24400
Structure solution method	OTHER
Starting model (for MR)	1bbb
RMSD bond length	0.010
RMSD bond angle	1.200
Phasing software	X-PLOR
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.900
High resolution limit [Å]	1.770	1.770
Rmerge	0.070 *
Total number of observations	273695 *
Number of reflections	55671
<I/σ(I)>	17	2.5
Completeness [%]	93.0	77
Redundancy	4.9	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.8		Silva, M.M., (1992) J. Biol. Chem., 267, 17248. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	protein solution	1 (%)
2	1	reservoir	cacodylate	100 (mM)	titrating sodium cacodylate with HCl to pH5.8
3	1	reservoir	PEG6000	16 (%)