5ZYM

Crystal structure of CERT START domain in complex with compound E25B

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	59.868, 59.868, 153.757
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.900
R-factor	0.1823
Rwork	0.180
R-free	0.22840
RMSD bond length	0.020
RMSD bond angle	2.113
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]	28.460	28.460	1.940
High resolution limit [Å]	1.900	8.910	1.900
Rmerge	0.102	0.050	0.444
Rmeas	0.110	0.057	0.500
Rpim	0.041	0.025	0.223
Number of reflections	22919	272	1522
<I/σ(I)>	11.9
Completeness [%]	99.9	95.7	99.6
Redundancy	6.9	4.7	4.9
CC(1/2)	0.997	0.994	0.775

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