5ILR

H64Q sperm whale myoglobin with a Fe-chlorophenyl 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	2014-03-24
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	34.361, 30.315, 64.368
Unit cell angles	90.00, 105.21, 90.00

Refinement procedure

Resolution	33.160 - 1.870
R-factor	0.166
Rwork	0.164
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2mbw
RMSD bond length	0.020
RMSD bond angle	2.030
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	1.900
High resolution limit [Å]	1.870	5.070	1.870
Rmerge	0.046	0.024	0.216
Rmeas	0.053
Rpim	0.027
Total number of observations	40427
Number of reflections	10786
<I/σ(I)>	11.6
Completeness [%]	99.1	96.5	98.2
Redundancy	3.7	3.3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	100 mM Tris-HCl pH 7.4, 1 mM EDTA, 3.0 M Ammonium sulfate