5W2Z

Crystal structure of mutant CJ YCEI protein (CJ-N48C) with 5-mercapto-2-nitrobenzoic acid guest structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2016-04-04
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	P 6 2 2
Unit cell lengths	179.858, 179.858, 50.623
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.380 - 2.800
R-factor	0.2048
Rwork	0.203
R-free	0.23580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w2x
RMSD bond length	0.013
RMSD bond angle	1.884
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]	38.384	38.384	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge		0.065	4.721
Rmeas	0.221	0.067	4.838
Rpim	0.049	0.016	1.050
Total number of observations	255445
Number of reflections	12372
<I/σ(I)>	11.2	8.6	0.1
Completeness [%]	99.9	98.8	99.8
Redundancy	20.6	16.8	20.9

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