5ILE

H64A sperm whale myoglobin with a Fe-tolyl moiety

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-20
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54178
Spacegroup name	P 6
Unit cell lengths	90.794, 90.794, 45.317
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.260 - 1.770
R-factor	0.1539
Rwork	0.153
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2mbw
RMSD bond length	0.025
RMSD bond angle	2.196
Data reduction software	HKL-3000
Data scaling software	Aimless
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.770	4.800	1.770
Rmerge	0.070	0.031	0.479
Rmeas	0.074
Rpim	0.025
Total number of observations	180821
Number of reflections	20927
<I/σ(I)>	10.1
Completeness [%]	99.9	99.7	98.9
Redundancy	8.6	8.4	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	9	298	100mM Tris-HCl pH 9.0, 1mM EDTA, 2.3M Ammonium sulfate