8D90

Crystal structure of ChoE N147A mutant in complex with bromide ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-05
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91988
Spacegroup name	P 1 21 1
Unit cell lengths	45.316, 81.710, 80.576
Unit cell angles	90.00, 98.99, 90.00

Refinement procedure

Resolution	44.800 - 1.820
R-factor	0.1702
Rwork	0.168
R-free	0.21190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uqv
RMSD bond length	0.009
RMSD bond angle	1.490
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.586	44.759	1.920
High resolution limit [Å]	1.820	5.760	1.820
Rmerge		0.035	0.817
Rmeas	0.127	0.062	0.962
Rpim	0.048	0.024	0.363
Total number of observations	347981	10983	47020
Number of reflections	50495	1651	6889
<I/σ(I)>	14.1	37.5	2.3
Completeness [%]	97.2	97.3	91.6
Redundancy	6.9	6.7	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	277	15% PEG 20000, 0.1M MES pH 6.5