5QRC

PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z31721798

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	125.725, 108.171, 75.619
Unit cell angles	90.00, 109.06, 90.00

Refinement procedure

Resolution	79.990 - 1.820
R-factor	0.2023
Rwork	0.201
R-free	0.23850
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6hrh
RMSD bond length	0.007
RMSD bond angle	1.484
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]	79.993	79.993	2.033
High resolution limit [Å]	1.828	5.675	1.828
Rmeas	0.114	0.035	0.881
Rpim	0.061	0.019	0.468
Total number of observations	198097	9617	9926
Number of reflections	57544
<I/σ(I)>	8.9	28.1	1.6
Completeness [%]	94.0	99.4	72.3
Redundancy	3.4	3.3	3.4
CC(1/2)	0.997	0.999	0.612

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