1A01

HEMOGLOBIN (VAL BETA1 MET, TRP BETA37 ALA) MUTANT

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	295
Detector technology	AREA DETECTOR
Collection date	1992-10-02
Detector	XUONG-HAMLIN MULTIWIRE
Spacegroup name	P 1 21 1
Unit cell lengths	63.400, 83.600, 53.800
Unit cell angles	90.00, 99.30, 90.00

Refinement procedure

Resolution	8.000 - 1.800
R-factor	0.169 *
Rwork	0.169
R-free	0.22300
Structure solution method	ISOMORPHOUS WITH DEOXYHEMOGLOBIN A.
Starting model (for MR)	BV1M STRUCTURE PDB ENTRY 1DXU.
RMSD bond length	0.012
RMSD bond angle	0.029
Data reduction software	SDMS
Data scaling software	SDMS
Refinement software	PROLSQ

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.940
High resolution limit [Å]	1.800	1.800
Rmerge	0.036	0.182
Total number of observations	460141 *
Number of reflections	49388
<I/σ(I)>	14.6	3.45
Completeness [%]	96.3	90.8
Redundancy	9.3	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	6.5		2.3 M AMMONIUM SULFATE 0.3 M AMMONIUM PHOSPHATE PH 6.5 10 MM FERROUS CITRATE

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	potassium phosphate	10 (mM)
2	1	1		100 (mM)
3	1	1	sodium dithionite	3 (mM)
4	1	1	PEG6000	10.0 (%)
5	1	1	hemoglobin	10 (mg/ml)