1J3Y

Direct observation of photolysis-induced tertiary structural changes in human hemoglobin; Crystal structure of alpha(Fe)-beta(Ni) hemoglobin (laser photolysed)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44B2
Synchrotron site	SPring-8
Beamline	BL44B2
Temperature [K]	25
Detector technology	CCD
Collection date	2002-12-20
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	64.494, 94.012, 100.111
Unit cell angles	90.00, 101.65, 90.00

Refinement procedure

Resolution	20.000 * - 1.550
R-factor	0.164
Rwork	0.162
R-free	0.21300 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013 *
RMSD bond angle	1.480 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.060	0.276
Total number of observations	600432 *
Number of reflections	153793
Completeness [%]	90.7	51.8
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	6.6	293	PEG 4000, 50mM citrate-ammonium buffer, SMALL TUBES, temperature 293K, pH 6.60

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	CO-saturated	1-2 (%(w/v))
2	1	1	PEG3350	18 (%(w/v))
3	1	1		0.15 (M)
4	1	1	homocysteine	5 (mM)
5	1	1	citrate-ammonium	50 (mM)	pH6.6