5QQT

PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z2856434834

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	125.990, 108.633, 75.808
Unit cell angles	90.00, 109.38, 90.00

Refinement procedure

Resolution	80.190 - 1.670
R-factor	0.2132
Rwork	0.212
R-free	0.24190
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6hrh
RMSD bond length	0.008
RMSD bond angle	1.535
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]	71.513	71.513	1.895
High resolution limit [Å]	1.674	5.362	1.674
Rmeas	0.141	0.074	0.909
Rpim	0.075	0.040	0.493
Total number of observations	235632	11661	10872
Number of reflections	68893
<I/σ(I)>	6.8	17	1.6
Completeness [%]	93.9	99.7	68
Redundancy	3.4	3.4	3.2
CC(1/2)	0.994	0.992	0.590

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