5ZYH

Crystal structure of CERT START domain in complex with compound E5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-01-15
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	60.090, 60.090, 153.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.950
R-factor	0.214
Rwork	0.212
R-free	0.25240
RMSD bond length	0.009
RMSD bond angle	1.889
Data reduction software	MOSFLM (7.2.1)
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]	55.970	55.970	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.063	0.043	0.414
Rmeas	0.074	0.055	0.483
Rpim	0.038	0.033	0.243
Total number of observations	81037
Number of reflections	21424	280	1481
<I/σ(I)>	14.5
Completeness [%]	100.0	99.2	100
Redundancy	3.8	3.1	3.8
CC(1/2)	0.992	0.970	0.799

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