5JBW

Crystal structure of LiuC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 3
Unit cell lengths	115.790, 115.790, 115.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.938 - 2.050
R-factor	0.1751
Rwork	0.173
R-free	0.20980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kqf
RMSD bond length	0.010
RMSD bond angle	0.969
Data reduction software	XDS
Data scaling software	Aimless (0.5.24)
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.940	40.940	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.189	0.056	1.542
Number of reflections	32751
<I/σ(I)>	15.6
Completeness [%]	100.0	99.1	100
Redundancy	23.4	19.4	23.1
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M TRIS-HCl pH 8.5, 0.2 M MgCl2 and 30% PEG 4000