3PT8

Structure of HbII-III-CN from Lucina pectinata at pH 5.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM16
Synchrotron site	ESRF
Beamline	BM16
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-04
Detector	ADSC QUANTUM 210
Wavelength(s)	0.90750
Spacegroup name	P 42 21 2
Unit cell lengths	74.231, 74.231, 152.302
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.982 - 1.762
R-factor	0.1984
Rwork	0.197
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2olp
RMSD bond length	0.007
RMSD bond angle	0.798
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.6.1_357)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.810
High resolution limit [Å]	1.750	3.760	1.750
Rmerge	0.092	0.080	0.463
Number of reflections	42684
<I/σ(I)>	15.5
Completeness [%]	97.5	95.8	79.2
Redundancy	13	12.8	10.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5	293	Capillary Counterdiffusion, Sodium Formate, pH 5.0, temperature 293.0K