5W2K

Crystal structure of mutant CJ YCEI protein (CJ-G34C) with hydroxymercuribenzoic 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	178.812, 178.812, 50.640
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.710 - 2.780
R-factor	0.2234
Rwork	0.221
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w2d
RMSD bond length	0.013
RMSD bond angle	1.843
Data reduction software	XDS (20171101)
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]	38.714	38.714	2.930
High resolution limit [Å]	2.780	8.790	2.780
Rmerge		0.067	2.823
Rmeas	0.176	0.068	2.930
Rpim	0.039	0.016	0.770
Total number of observations	244820
Number of reflections	12465
<I/σ(I)>	11.4	7.7	0.3
Completeness [%]	99.7	98.9	98.2
Redundancy	19.6	17.1	13.9

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