1NS6

The 2.1A Structure of Horse (alpha hemichrome/beta met) Hemoglobin at pH 5.4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1997-09-15
Detector	UCSD MARK II
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	108.110, 63.330, 53.850
Unit cell angles	90.00, 84.72, 90.00

Refinement procedure

Resolution	54.230 - 2.070 *
R-factor	0.16262
Rwork	0.163
R-free	0.19400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1g0b
RMSD bond length	0.012 *
RMSD bond angle	1.250 *
Data reduction software	SDMS
Data scaling software	SDMS
Phasing software	CNS
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.070 *	2.070 *
Rmerge	0.053	0.123 *
Total number of observations	125115 *
Number of reflections	21680 *
Completeness [%]	97.2	87.7 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	7.1 *	298	1.5M ammonium sulfate, 0.35M ammonium phosphate then soaked to pH 5.4 in solutions of 3.35 M ammonium sulfate buffered with 0.2M ammonium phosphate, VAPOR DIFFUSION, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	horse methemoglobin	2 (%)
2	1	1	ammonium sulfate	1.5 (M)
3	1	1	ammonium phosphate	0.35 (M)	pH7.1