3NMM

Human Hemoglobin A mutant alpha H58W deoxy-form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-04-20
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	62.550, 81.830, 53.450
Unit cell angles	90.00, 99.76, 90.00

Refinement procedure

Resolution	28.817 - 1.600
R-factor	0.1741
Rwork	0.173
R-free	0.19820
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2dn2
RMSD bond length	0.013
RMSD bond angle	1.571
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	CNS
Refinement software	PHENIX (1.6.1_357)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.670	52.670	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.038	0.032	0.231
Total number of observations		21121	13343
Number of reflections	62570
<I/σ(I)>	15.9	45.9	4.2
Completeness [%]	89.5	97.1	72.3
Redundancy	2.83	2.95	2.64

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch Method	6.5	293	20 ul Protein Solution (60mg/ml protein in 0.01 M ammonium phosphate pH 7.0) mixed with 100 ul mother liquor (0.5 ml 2M monobasic ammonium phosphate + 1.5 ml 2 M dibasic ammonium phosphate + 8 ml 4 M ammonium sulfate) for final concentrations of 2.4-2.6 M Ammonium phosphate/sulfate, Batch Method, temperature 293K