6YB8

Human octameric PAICS in complex with CAIR and SAICAR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	I 2 2 2
Unit cell lengths	60.878, 153.922, 223.565
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.150 - 2.360
R-factor	0.1802
Rwork	0.177
R-free	0.23540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h31
RMSD bond length	0.012
RMSD bond angle	1.640
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]	47.150	47.150	2.510
High resolution limit [Å]	2.360	7.020	2.360
Rmerge	0.256	0.082	1.152
Rmeas	0.266	0.085	1.195
Total number of observations	601806
Number of reflections	43523	1811	6857
<I/σ(I)>	8.39	26.47	1.81
Completeness [%]	99.8	99.5	99.2
Redundancy	13.827	13.262	14.312
CC(1/2)	0.995	0.998	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	16 mg/ml PAICS with 5 mM SAICAR; 0.1 M MES/imidazole pH 6.5, 10% w/v PEG 8000, 20% v/v ethylene glycol, 0.02 M sodium L-glutamate, 0.02 M DL-alanine, 0.02 M glycine, 0.02 M DL-lysine HCl, and 0.02 M DL-serine