5QR6

PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z44567722

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	125.960, 108.450, 75.789
Unit cell angles	90.00, 109.04, 90.00

Refinement procedure

Resolution	55.620 - 1.520
R-factor	0.2104
Rwork	0.209
R-free	0.23200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6hrh
RMSD bond length	0.010
RMSD bond angle	1.630
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]	55.557	55.557	1.686
High resolution limit [Å]	1.523	4.692	1.523
Rmeas	0.064	0.028	0.781
Rpim	0.034	0.015	0.431
Total number of observations	347485	17569	16571
Number of reflections	102194
<I/σ(I)>	12	38.4	1.6
Completeness [%]	95.6	99.5	74.9
Redundancy	3.4	3.4	3.2
CC(1/2)	0.999	0.999	0.637

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