5QR4

PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z2856434826

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	C 1 2 1
Unit cell lengths	127.359, 108.967, 76.099
Unit cell angles	90.00, 109.32, 90.00

Refinement procedure

Resolution	60.170 - 1.570
R-factor	0.2149
Rwork	0.214
R-free	0.23810
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6hrh
RMSD bond length	0.009
RMSD bond angle	1.614
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.094	60.094	1.696
High resolution limit [Å]	1.572	4.794	1.572
Rmeas	0.048	0.024	0.778
Rpim	0.025	0.013	0.433
Total number of observations	331877	16791	15062
Number of reflections	97789
<I/σ(I)>	14.3	45.6	1.6
Completeness [%]	95.1	99.7	72.2
Redundancy	3.4	3.4	3.1
CC(1/2)	0.999	0.999	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.1 M HEPES pH 7.5, 0.2 M magnesium chloride, 20% PEG3350