5QQZ

PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1675346324

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	125.868, 108.524, 75.776
Unit cell angles	90.00, 109.22, 90.00

Refinement procedure

Resolution	80.140 - 1.550
R-factor	0.2117
Rwork	0.210
R-free	0.23610
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6hrh
RMSD bond length	0.009
RMSD bond angle	1.594
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]	71.555	71.555	1.736
High resolution limit [Å]	1.553	4.865	1.553
Rmeas	0.070	0.032	0.758
Rpim	0.037	0.017	0.440
Total number of observations	310857	15633	13254
Number of reflections	91602
<I/σ(I)>	11.3	35.3	1.6
Completeness [%]	95.2	99.6	73.7
Redundancy	3.4	3.4	2.9
CC(1/2)	0.999	0.999	0.637

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