5QRE

PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z117233350

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	125.849, 108.490, 75.748
Unit cell angles	90.00, 109.14, 90.00

Refinement procedure

Resolution	71.660 - 1.670
R-factor	0.2132
Rwork	0.212
R-free	0.24030
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6hrh
RMSD bond length	0.008
RMSD bond angle	1.482
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]	71.560	71.560	1.875
High resolution limit [Å]	1.676	5.351	1.676
Rmeas	0.117	0.040	0.835
Rpim	0.063	0.022	0.449
Total number of observations	230189	10968	11636
Number of reflections	68247
<I/σ(I)>	8.5	24.2	1.6
Completeness [%]	94.7	98.4	74.6
Redundancy	3.4	3.2	3.4
CC(1/2)	0.997	0.998	0.664

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