5QR7

PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z57299529

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	125.767, 108.164, 75.630
Unit cell angles	90.00, 109.56, 90.00

Refinement procedure

Resolution	71.370 - 1.740
R-factor	0.2059
Rwork	0.204
R-free	0.23490
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6hrh
RMSD bond length	0.009
RMSD bond angle	1.545
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]	71.267	71.267	1.918
High resolution limit [Å]	1.750	5.302	1.750
Rmeas	0.084	0.031	0.924
Rpim	0.045	0.017	0.488
Total number of observations	242821	11861	12454
Number of reflections	70282
<I/σ(I)>	10.9	34.5	1.5
Completeness [%]	93.3	99.5	66.8
Redundancy	3.5	3.4	3.5
CC(1/2)	0.998	0.999	0.606

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