8QBC

Reactive amide intermediate in sperm whale myoglobin mutant H64V V68A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-21
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000002
Spacegroup name	P 21 21 21
Unit cell lengths	39.842, 47.157, 76.241
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.100 - 1.230
R-factor	0.1468
Rwork	0.145
R-free	0.18000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.301
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (v)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.100	1.274
High resolution limit [Å]	1.230	1.230
Number of reflections	69141	3019
<I/σ(I)>	1.9
Completeness [%]	99.5	72.09
Redundancy	1.9
CC(1/2)	1.000	0.471

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M SPG buffer (succinic acid, sodium dihydrogen phosphate glycine molar ratio 2:7:7) at pH 6.8-7.2 containing 28-32% (w/v) PEG 1500