8YT1

Crystal structure of ACMSD in complex with malonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-10
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	104.278, 152.024, 153.858
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.050 - 2.220
R-factor	0.2097
Rwork	0.208
R-free	0.25880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.905
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.290
High resolution limit [Å]	2.210	4.760	2.210
Rmerge	0.124	0.096	0.972
Rmeas	0.135	0.104	1.055
Rpim	0.053	0.040	0.406
Total number of observations	394895
Number of reflections	59722	6111	5969
<I/σ(I)>	5.9
Completeness [%]	99.0	97.1	99.8
Redundancy	6.6	6.3	6.6
CC(1/2)	0.996	0.991	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		295	2% (v/v) malonate pH 7.0, 0.1M sodium citrate tribasic pH 5.6, 12% (w/v) polyethylene glycol 3350