7K13

ACMSD in complex with diflunisal derivative 14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2019-11-16
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97919
Spacegroup name	C 2 2 21
Unit cell lengths	104.999, 150.589, 153.661
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.020 - 1.830
R-factor	0.1915
Rwork	0.191
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hbv
Data reduction software	DENZO
Data scaling software	HKL-3000
Phasing software	PHENIX (1.10.1-2155)
Refinement software	PHENIX (1.10.1-2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.830	4.970	1.830
Rmerge	0.112	0.045	0.931
Rmeas	0.125	0.050	1.039
Rpim	0.056	0.023	0.457
Total number of observations	521742
Number of reflections	106608	5524	5227
<I/σ(I)>	5.4
Completeness [%]	99.7	98.2	98.8
Redundancy	4.9	4.8	4.8
CC(1/2)		0.997	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		295	15% PEG3350, 0.4 M ammonium citrate