5ILP

H64Q 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	2014-04-02
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	34.261, 30.334, 64.370
Unit cell angles	90.00, 105.27, 90.00

Refinement procedure

Resolution	33.000 - 1.880
R-factor	0.1525
Rwork	0.150
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2mbw
RMSD bond length	0.019
RMSD bond angle	2.036
Data reduction software	HKL-3000
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	1.910
High resolution limit [Å]	1.880	5.100	1.880
Rmerge	0.036	0.025	0.119
Rmeas	0.042
Rpim	0.021
Total number of observations	39773
Number of reflections	10620
<I/σ(I)>	16.3
Completeness [%]	99.8	99.5	99.1
Redundancy	3.7	3.3	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	100 mM Tris-Hcl pH7.4, 1 mM EDTA, 3.0 M Ammonium Sulfate