5W3A

Crystal structure of mutant CJ YCEI protein (CJ-N182C) with 5-mercapto-2-nitrobenzoic acid guest structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-30
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	P 6 2 2
Unit cell lengths	180.329, 180.329, 50.566
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.100 - 2.760
R-factor	0.239
Rwork	0.237
R-free	0.27460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w37
RMSD bond length	0.013
RMSD bond angle	1.770
Data reduction software	XDS (20161101)
Data scaling software	SCALA (3.3.22)
Phasing software	REFMAC (5.8.0158)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.082	45.082	2.910
High resolution limit [Å]	2.760	8.730	2.760
Rmerge		0.053	2.370
Rmeas	0.337	0.056	2.507
Rpim	0.080	0.015	0.805
Total number of observations	222910
Number of reflections	12968
<I/σ(I)>	9	12.1	0.3
Completeness [%]	100.0	99.1	100
Redundancy	17.2	13.7	9.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	3.2 M ammonium sulfate, 0.1 M Bis-Tris