5QR3

PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z915492990

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	126.695, 108.659, 75.934
Unit cell angles	90.00, 109.13, 90.00

Refinement procedure

Resolution	55.890 - 1.710
R-factor	0.2115
Rwork	0.210
R-free	0.23940
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6hrh
RMSD bond length	0.009
RMSD bond angle	1.556
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]	48.499	48.499	1.816
High resolution limit [Å]	1.710	5.064	1.710
Rmeas	0.062	0.026	0.942
Rpim	0.033	0.014	0.507
Total number of observations	281169	13857	13926
Number of reflections	81715
<I/σ(I)>	12.4	39.3	1.4
Completeness [%]	95.0	99.3	68.2
Redundancy	3.4	3.4	3.4
CC(1/2)	0.999	0.999	0.578

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