5W31

Crystal structure of mutant CJ YCEI protein (CJ-N48C) 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	2017-04-04
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	P 6 2 2
Unit cell lengths	178.793, 178.793, 50.814
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.740 - 2.560
R-factor	0.2147
Rwork	0.213
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w2x
RMSD bond length	0.014
RMSD bond angle	1.940
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]	38.710	38.710	2.700
High resolution limit [Å]	2.560	8.100	2.560
Rmerge		0.048	2.680
Rmeas	0.184	0.049	2.754
Rpim	0.040	0.011	0.628
Total number of observations	330151
Number of reflections	15939
<I/σ(I)>	14.4	11.5	0.3
Completeness [%]	99.9	99.1	99.9
Redundancy	20.7	17.7	19

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