2D5Z

Crystal structure of T-state human hemoglobin complexed with three L35 molecules

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	63.028, 82.697, 110.343
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.650 - 1.450
R-factor	0.18732
Rwork	0.186
R-free	0.21516
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.363
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0003)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.500
High resolution limit [Å]	1.450	1.450
Rmerge	0.038	0.181
Number of reflections	91355
<I/σ(I)>	15.8
Completeness [%]	88.8	54.9
Redundancy	2.88

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH	5.8	293	18% PEG 6000, 100mM Na-Cacodylate, 0.1mM L35, pH 5.8, BATCH, temperature 293K