6MF9

Crystal structure of CGD4-650 with compound BI2536

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97890
Spacegroup name	P 21 21 21
Unit cell lengths	41.785, 89.869, 95.635
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.860 - 2.037
R-factor	0.1833
Rwork	0.182
R-free	0.22570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eqf
RMSD bond length	0.008
RMSD bond angle	1.446
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.030	5.510	2.030
Rmerge	0.090	0.044	0.882
Rmeas	0.101	0.049	1.010
Rpim	0.045	0.022	0.485
Total number of observations	116351
Number of reflections	23656	1314	1174
<I/σ(I)>	6.9
Completeness [%]	99.7	99.1	99.9
Redundancy	4.9	4.5	4.9
CC(1/2)		0.998	0.528

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	25% PEG 8K, 0.1M Tris 8.5 and 2mM BI2536