5ZYI

Crystal structure of CERT START domain in complex with compound E16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-07-22
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	60.100, 60.100, 153.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.900
R-factor	0.2158
Rwork	0.214
R-free	0.25280
RMSD bond length	0.008
RMSD bond angle	1.666
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0222)

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	0.051	0.019	0.957
Rmeas	0.055	0.021	1.037
Number of reflections	26872	368	1968
<I/σ(I)>	21.01	55.8	1.81
Completeness [%]	99.5	96.8	100
Redundancy	6.798	5.492	6.779
CC(1/2)	0.999	0.999	0.693

Crystallization Conditions

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