6YB9

Human octameric PAICS in complex with SAICAR, AMP-PNP, and magnesium

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	2018-02-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	I 2 2 2
Unit cell lengths	61.263, 154.019, 223.624
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.330 - 2.406
R-factor	0.1796
Rwork	0.177
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h31
RMSD bond length	0.012
RMSD bond angle	1.585
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]	47.330	47.330	2.550
High resolution limit [Å]	2.406	7.140	2.406
Rmerge	0.336	0.214	1.049
Rmeas	0.353	0.225	1.100
Number of reflections	41224	1644	6531
<I/σ(I)>	5.16	10.84	1.82
Completeness [%]	99.0	94.1	98.7
Redundancy	10.876	10.102	10.863
CC(1/2)	0.966	0.963	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	6 mg/ml PAICS with 5 mM SAICAR, 5 mM AMP-PNP, and 10 mM MgCl2; 0.1 M MES/imidazole pH 6.5, 10% w/v PEG 8000, 20% v/v ethylene glycol, 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M trisodium citrate, 0.02 M sodium potassium L-tartrate, and 0.02 M sodium oxamate