6UR0

Crystal structure of ChoE D285N mutant acyl-enzyme

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	2019-08-08
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97931
Spacegroup name	P 1 21 1
Unit cell lengths	45.649, 81.699, 81.214
Unit cell angles	90.00, 99.78, 90.00

Refinement procedure

Resolution	45.030 - 1.800
R-factor	0.1459
Rwork	0.145
R-free	0.17110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uqv
RMSD bond length	0.014
RMSD bond angle	1.638
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.034	81.699	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.030	0.352
Rmeas	0.071	0.036	0.426
Rpim	0.038	0.019	0.235
Total number of observations	164957	5906	14704
Number of reflections	48219	1736	4750
<I/σ(I)>	13.7	30.6	3
Completeness [%]	88.7	97.7	60.2
Redundancy	3.4	3.4	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	277	15% PEG20000, 0.1 M MES, pH 6.5