5W39

Crystal structure of mutant CJ YCEI protein (CJ-N182C) with monobromobimane 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	178.242, 178.242, 50.599
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.591 - 2.480
R-factor	0.2189
Rwork	0.217
R-free	0.24480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w37
RMSD bond length	0.015
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]	38.591	38.591	2.610
High resolution limit [Å]	2.480	7.840	2.480
Rmerge		0.029	2.633
Rmeas	0.129	0.030	2.731
Rpim	0.029	0.007	0.711
Total number of observations	339182
Number of reflections	17262
<I/σ(I)>	22.4	16.6	0.3
Completeness [%]	99.6	99	97.7
Redundancy	19.6	18.2	14.3

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