1L2K

Neutron Structure Determination of Sperm Whale Met-Myoglobin at 1.5A Resolution.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	NUCLEAR REACTOR
Source details	JRR-3M, GUIDE 1G-A, BIX-3
Beamline	BIX-3 (1G-A BEAM PORT)
Temperature [K]	298
Detector technology	NEUTRON IMAGE PLATE
Collection date	2000-02-05
Detector	MACSCIENCE
Wavelength(s)	2.35
Spacegroup name	P 1 21 1
Unit cell lengths	64.530, 30.870, 34.870
Unit cell angles	90.00, 105.70, 90.00

Refinement procedure

Resolution	22.000 * - 1.500
Rwork	0.201
R-free	0.24700 *
Starting model (for MR)	X-RAY STRUCTURE
RMSD bond length	0.007 *
RMSD bond angle	1.200 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.000 *	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.103	0.249
Total number of observations	55899 *
Number of reflections	19135	1458 *
<I/σ(I)>	6.3	2.7
Completeness [%]	87.9	67
Redundancy	2.9	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	6.8	298	AMMONIUM SULFATE, POTASSIUM PHOSPHATE, pH 6.8, BATCH CRYSTALLIZATION, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1		50 (mM)
2	1	1	ammonium sulfate	2.9 (M)	pH6.8