8YT2

Crystal structure of ACMSD mutant W194A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2019-04-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97935
Spacegroup name	C 2 2 21
Unit cell lengths	104.002, 151.647, 154.105
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.100 - 2.020
R-factor	0.1952
Rwork	0.194
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.858
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	2.050
High resolution limit [Å]	2.020	5.480	2.020
Rmerge		0.066	0.955
Rmeas		0.072	1.047
Rpim		0.029	0.423
Number of reflections	79968	4183	3948
<I/σ(I)>	6.3
Completeness [%]	99.9	98.7	99.6
Redundancy	7.1	6.5	5.9
CC(1/2)	1.000	0.994	0.713

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