5QRB

PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z2856434868

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	125.403, 108.160, 75.698
Unit cell angles	90.00, 109.22, 90.00

Refinement procedure

Resolution	79.860 - 1.720
R-factor	0.2073
Rwork	0.206
R-free	0.23710
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6hrh
RMSD bond length	0.008
RMSD bond angle	1.529
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]	71.480	71.480	1.896
High resolution limit [Å]	1.720	5.240	1.720
Rmeas	0.091	0.031	0.922
Rpim	0.048	0.017	0.487
Total number of observations	252982	12409	12920
Number of reflections	72898
<I/σ(I)>	10.2	32.9	1.5
Completeness [%]	95.0	99.5	73.4
Redundancy	3.5	3.4	3.5
CC(1/2)	0.998	0.999	0.656

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