8PUQ

MetHemoglobin structure from serial synchrotron crystallography with fixed target

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	293.15
Detector technology	PIXEL
Collection date	2021-05-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	108.530, 63.080, 54.690
Unit cell angles	90.00, 111.02, 90.00

Refinement procedure

Resolution	53.550 - 1.950
Rwork	0.125
R-free	0.17410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.037
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHASER
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.550	2.020
High resolution limit [Å]	1.950	1.950
Number of reflections	25258	1261
<I/σ(I)>	10.6	1.37
Completeness [%]	100.0
Redundancy	176
CC(1/2)	0.990	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.5	293.15	26%v PEG3350, 10mM HEPES pH 7.5