6J0O

Crystal structure of CERT START domain in complex with compound SC1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-04-10
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.54180
Spacegroup name	P 41 21 2
Unit cell lengths	60.250, 60.250, 153.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.800
R-factor	0.2035
Rwork	0.202
R-free	0.24310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.766
Data reduction software	MOSFLM (7.0.9)
Data scaling software	Aimless (0.2.8)
Phasing software	REFMAC (5.8.0238)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.130	30.130	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.047	0.017	0.442
Rmeas	0.053	0.020	0.500
Rpim	0.024	0.010	0.230
Total number of observations	122989	1017	6981
Number of reflections	27078	271	1551
<I/σ(I)>	16.4	40.9	2.6
Completeness [%]	99.8	97.6	99.3
Redundancy	4.5	3.8	4.5
CC(1/2)	0.999	0.999	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	293	0.1M trisodium citrate/HCL buffer, pH5.9 containing 24% PEG3350 and 0.2% n-octyl-beta-D-glucoside