7ALE

Crystal structure of human PAICS in complex with inhibitor 69

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	I 2 2 2
Unit cell lengths	60.772, 152.440, 222.755
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.540 - 2.950
R-factor	0.2267
Rwork	0.225
R-free	0.26050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yb9
RMSD bond length	0.011
RMSD bond angle	1.572
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.541	49.541	3.130
High resolution limit [Å]	2.950	8.730	2.950
Rmerge	0.463	0.107	1.993
Rmeas	0.483	0.112	2.074
Total number of observations	285722
Number of reflections	22274	948	3525
<I/σ(I)>	7.01	19.98	2.05
Completeness [%]	99.9	98.8	99.7
Redundancy	12.828	10.689	13.241
CC(1/2)	0.985	0.996	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	294	0.1 M MES/imidazole pH 6.5, 10% w/v PEG 8000, 20% v/v ethylene glycol, 0.02 M 1,6-hexanediol, 0.02 M 1-butanol, 0.02 M (RS)-1,2-propanediol, 0.02 M 2-propanol, 0.02 M 1,4-butanediol, and 0.02 M 1,3-propanediol