5QQV

PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1545312521

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	2019-04-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	C 1 2 1
Unit cell lengths	126.166, 108.799, 75.809
Unit cell angles	90.00, 109.16, 90.00

Refinement procedure

Resolution	60.600 - 1.520
R-factor	0.2086
Rwork	0.207
R-free	0.23150
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6hrh
RMSD bond length	0.010
RMSD bond angle	1.693
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]	48.403	48.403	1.641
High resolution limit [Å]	1.522	4.449	1.522
Rmeas	0.060	0.030	0.701
Rpim	0.032	0.016	0.450
Total number of observations	394605	20683	13741
Number of reflections	119938
<I/σ(I)>	11.6	36.8	1.4
Completeness [%]	95.6	99.6	68.3
Redundancy	3.3	3.4	2.3
CC(1/2)	0.999	0.999	0.642

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