4MQI

Structure of Aquomet Hemoglobin Bristol-Alesha alphawtbetaV67M

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.07
Spacegroup name	P 41 21 2
Unit cell lengths	53.214, 53.214, 192.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.691 - 1.920
R-factor	0.2011
Rwork	0.197
R-free	0.23880
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.988
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.950
High resolution limit [Å]	1.920	5.210	1.920
Rmerge	0.049	0.038	0.417
Number of reflections	20759
<I/σ(I)>	17.5
Completeness [%]	93.5	82.5	95.9
Redundancy	2.9	2.7	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	6.7	298	Protein crystallized from 2.2M Sodium/Potassium Phosphate, pH 6.7, Batch method, temperature 298K, LIQUID DIFFUSION