6J81

Crystal structure of CERT START domain in complex with compound E14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-08-23
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	60.060, 60.060, 153.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.800
R-factor	0.1895
Rwork	0.188
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.914
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.8.0238)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.050	0.023	0.535
Rmeas	0.055	0.025	0.580
Total number of observations	184926
Number of reflections	26927	369	1959
<I/σ(I)>	23.29	54.52	3.61
Completeness [%]	99.9	97.1	99.9
Redundancy	6.868	5.577	6.79
CC(1/2)	0.999	0.999	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	293	0.1M trisodiumcitrate/HCL buffer, pH 5.9 containing 24% PEG3350 and 0.2 n-octyl-beta-D-glucoside