6IF0

Crystal structure of CERT START domain in complex with compound D16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-05
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	59.825, 59.825, 152.593
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.800
R-factor	0.1975
Rwork	0.195
R-free	0.23940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.619
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	REFMAC (5.8.0230)
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.300	42.300	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.078	0.025	0.768
Rmeas	0.085	0.027	0.837
Rpim	0.033	0.011	0.329
Total number of observations	171003
Number of reflections	26600	283	1517
<I/σ(I)>	7.7
Completeness [%]	99.9	99.4	100
Redundancy	6.4	5.3	6.4
CC(1/2)	0.998	0.999	0.734

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