6HAL

Human carbonmonoxy hemoglobin SFX dataset

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL2
Synchrotron site	SACLA
Beamline	BL2
Temperature [K]	293
Detector technology	CCD
Collection date	2017-12-09
Detector	MPCCD
Wavelength(s)	1.7
Spacegroup name	P 21 21 21
Unit cell lengths	55.800, 157.400, 64.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.350 - 2.200
R-factor	0.184
Rwork	0.182
R-free	0.21130
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2dn2
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	CrystFEL (0.6.3)
Data scaling software	XSCALE (VERSION Jan 26, 2018 BUILT=20180126)
Phasing software	REFMAC (5.8.0189)
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.350	39.350	2.260
High resolution limit [Å]	2.200	9.840	2.200
Number of reflections	29516	382	2158
<I/σ(I)>	6.5
Completeness [%]	99.9	96.7	100
Redundancy	1	1	1
CC(1/2)	0.980		0.654

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7	293	batch crystallization, using 1.6 M Na/K phosphate, neutal pH as precipitant