5W3B

Crystal structure of mutant CJ YCEI protein (CJ-N182C) with mercuribenzoic 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	2016-12-02
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	P 6 2 2
Unit cell lengths	179.065, 179.065, 50.648
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.770 - 2.700
R-factor	0.2059
Rwork	0.205
R-free	0.22810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w37
RMSD bond length	0.062
RMSD bond angle	2.013
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]	38.769	38.769	2.850
High resolution limit [Å]	2.704	8.550	2.704
Rmerge		0.041	1.201
Rmeas	0.112	0.042	1.286
Rpim	0.025	0.009	0.441
Total number of observations	245372
Number of reflections	13431
<I/σ(I)>	20.7	13.8	0.6
Completeness [%]	98.8	99	92.2
Redundancy	18.3	17.9	7.4

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