5ZJV

Crystal structure of the catalytic domain of MCR-1 (cMCR-1) in complex with xylose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	51.580, 73.130, 82.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.710 - 1.820
R-factor	0.1502
Rwork	0.148
R-free	0.18620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5grr
RMSD bond length	0.009
RMSD bond angle	0.891
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.710	1.900
High resolution limit [Å]	1.820	1.820
Rmerge	0.035	0.111
Rmeas	0.049	0.157
Number of reflections	28258	2789
<I/σ(I)>	10.61	4.94
Completeness [%]	99.0
Redundancy	2
CC(1/2)	0.997	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		297	PEG 1000, PEG 8000