1H1X

Sperm whale Myoglobin mutant T67R S92D

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2002-04-15
Spacegroup name	P 6
Unit cell lengths	90.524, 90.524, 45.129
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.000 - 1.400
R-factor	0.121
Rwork	0.119
R-free	0.15000 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fcs
RMSD bond length	0.015 *
RMSD bond angle	1.570 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.000	1.440
High resolution limit [Å]	1.400	1.400
Rmerge	0.057	0.264
Total number of observations	561360 *
Number of reflections	41560
<I/σ(I)>	28.97	3.84
Completeness [%]	99.1
Redundancy	13.51

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6 *		3M (NH4)2SO4, 5MM K3FE(CN)6, 20MM TRIS/HCL, PH9.0, DROPLET 5:3, RESERVOIR:PROTEIN (43MG/ML), pH 9.00

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	phosphate	0.05 (M)	pH6.0
2	1	drop	protein	43 (mg/ml)
3	1	reservoir	ammonium sulfate	3.0 (M)
4	1	reservoir		0.005 (M)
5	1	reservoir		0.005 (M)
6	1	reservoir	Tris-HCl	0.20 (M)	pH9.0