5QR1

PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z396380540

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	125.757, 108.412, 75.740
Unit cell angles	90.00, 109.11, 90.00

Refinement procedure

Resolution	80.090 - 1.440
R-factor	0.211
Rwork	0.210
R-free	0.23180
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6hrh
RMSD bond length	0.010
RMSD bond angle	1.662
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]	80.088	80.088	1.626
High resolution limit [Å]	1.442	4.560	1.442
Rmeas	0.050	0.022	0.606
Rpim	0.027	0.012	0.339
Total number of observations	372666	19066	16533
Number of reflections	110686
<I/σ(I)>	14	46.2	1.8
Completeness [%]	95.1	99.5	70.2
Redundancy	3.4	3.4	3
CC(1/2)	0.999	0.999	0.752

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