5VCU

Crystal structure of ras-related c3 botulinum toxin substrate 1 isoform x2 from Naegleria fowleri in complex with GDP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 65 2 2
Unit cell lengths	48.380, 48.380, 624.560
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.868 - 1.850
R-factor	0.176
Rwork	0.174
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qme
RMSD bond length	0.006
RMSD bond angle	0.935
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (dev_2719)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.868	50.000	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.076	0.045	0.540
Rmeas	0.078	0.047	0.554
Total number of observations	789781
Number of reflections	39544	583	2800
<I/σ(I)>	26.17	40.21	5.32
Completeness [%]	99.9	98	100
Redundancy	19.972	12.961	20.907
CC(1/2)	0.999	0.999	0.988

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	MCSG1 B2 (287414b2): 25% PEG3350, 100mM Bis-Tris: HCl pH 5.5, 200mM NaCl, 4mM GTP, 4mM MgCl2, protein conc. 24mg/mL, cryo 15% ethylene glycol (2-step): puck id gcf4-5