5ZYK

Crystal structure of CERT START domain in complex with compound E25

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	2017-08-29
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	60.130, 60.130, 153.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.550
R-factor	0.1835
Rwork	0.182
R-free	0.20970
RMSD bond length	0.012
RMSD bond angle	2.003
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	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.043	0.016	0.956
Rmeas	0.046	0.018	1.035
Total number of observations	309636
Number of reflections	45749	607	3267
<I/σ(I)>	26.69	70.06	2.56
Completeness [%]	99.3	97	97.9
Redundancy	6.768	5.985	6.594
CC(1/2)	1.000	1.000	0.831

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