5ZYG

Crystal structure of CERT START domain in complex with compound B5

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	2016-01-07
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	59.770, 59.770, 154.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.800
R-factor	0.1937
Rwork	0.192
R-free	0.22640
RMSD bond length	0.010
RMSD bond angle	1.896
Data reduction software	MOSFLM (7.2.1)
Data scaling software	Aimless (0.2.8)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.010	39.010	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.053	0.037	0.353
Rmeas	0.063	0.048	0.456
Rpim	0.034	0.030	0.283
Total number of observations	90169
Number of reflections	26757	262	1497
<I/σ(I)>	12.6
Completeness [%]	99.7	96.5	97.2
Redundancy	3.4	2.9	2.3
CC(1/2)	0.997	0.984	0.787

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, 24% PEG3350 and 0.2% n-octyl-beta-D-glucoside