5ZYL

Crystal structure of CERT START domain in complex with compound E25A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	2017-10-03
Detector	RIGAKU
Wavelength(s)	1.5406
Spacegroup name	P 41 21 2
Unit cell lengths	60.006, 60.006, 153.455
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.800
R-factor	0.1769
Rwork	0.174
R-free	0.22430
RMSD bond length	0.009
RMSD bond angle	1.749
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.5.32)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.690	30.690	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.105	0.034	0.720
Rmeas	0.111	0.037	0.784
Rpim	0.035	0.015	0.303
Total number of observations	263927
Number of reflections	26974	279	1571
<I/σ(I)>	16.8
Completeness [%]	100.0	97.2	100
Redundancy	9.8	5.9	6.1
CC(1/2)	0.998	0.999	0.779

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