8D8W

Crystal structure of ChoE with Ser38 adopting alternative conformations

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	2019-06-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97931
Spacegroup name	P 1 21 1
Unit cell lengths	45.717, 81.569, 81.489
Unit cell angles	90.00, 99.89, 90.00

Refinement procedure

Resolution	45.080 - 1.400
R-factor	0.1708
Rwork	0.169
R-free	0.19720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uqv
RMSD bond length	0.017
RMSD bond angle	2.169
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]	80.278	45.038	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge		0.036	0.629
Rmeas	0.087	0.043	0.743
Rpim	0.046	0.023	0.392
Total number of observations	385340	12135	55798
Number of reflections	109794	3549	15834
<I/σ(I)>	11.5	30	2.2
Completeness [%]	95.1	94.5	94.1
Redundancy	3.5	3.4	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	277	25% PEG 8000, 0.1M MES pH 6.5