5ZYJ

Crystal structure of CERT START domain in complex with compound E16A

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	2017-10-04
Detector	RIGAKU
Wavelength(s)	1.5406
Spacegroup name	P 41 21 2
Unit cell lengths	59.989, 59.989, 152.981
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.900
R-factor	0.2028
Rwork	0.200
R-free	0.25430
RMSD bond length	0.020
RMSD bond angle	2.052
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.5.32)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.920	27.920	1.940
High resolution limit [Å]	1.900	8.910	1.900
Rmerge	0.067	0.024	0.534
Rmeas	0.074	0.031	0.599
Rpim	0.030	0.018	0.263
Total number of observations	129894
Number of reflections	22527	269	1315
<I/σ(I)>	18
Completeness [%]	98.4	97	87.9
Redundancy	5.8	3.2	5
CC(1/2)	0.998	0.990	0.729

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