4MQK

Carbonmonoxy Structure of the Human Fetal Hemoglobin Mutant HbF Toms River alphawtgammaV67M

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 225 mm CCD
Wavelength(s)	1.07
Spacegroup name	P 1 21 1
Unit cell lengths	106.040, 52.229, 106.381
Unit cell angles	90.00, 114.27, 90.00

Refinement procedure

Resolution	45.073 - 2.242
R-factor	0.1769
Rwork	0.175
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.092
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.8.3_1479)

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	50708
<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	EVAPORATION	7	298	1.9M Sodium/Potassium Phosphate, Batch method, pH 7, EVAPORATION, temperature 298K