7K12

ACMSD in complex with diflunisal

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	2019-04-20
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97946
Spacegroup name	P 61 2 2
Unit cell lengths	93.588, 93.588, 445.743
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.800 - 2.170
R-factor	0.2015
Rwork	0.201
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hbv
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHENIX (1.17.1-3660)
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.210
High resolution limit [Å]	2.170	5.890	2.170
Rmerge	0.132	0.050	0.957
Rmeas	0.140	0.054	1.017
Rpim	0.045	0.018	0.331
Total number of observations	532757
Number of reflections	62641	3544	3037
<I/σ(I)>	4
Completeness [%]	99.7	99	100
Redundancy	8.5	7.8	8.4
CC(1/2)		0.998	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.4	297	0.4 M ammonium citrate, pH 6.4, 10% PEG3350