5W30

Crystal structure of mutant CJ YCEI protein (CJ-N48C) 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	2017-04-04
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	P 6 2 2
Unit cell lengths	180.250, 180.250, 50.968
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.570 - 2.750
R-factor	0.2132
Rwork	0.211
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w2x
RMSD bond length	0.014
RMSD bond angle	1.898
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]	38.570	38.570	2.900
High resolution limit [Å]	2.750	8.700	2.750
Rmerge		0.049	3.023
Rmeas	0.264	0.050	3.111
Rpim	0.060	0.012	0.728
Total number of observations	253774
Number of reflections	13196
<I/σ(I)>	11.4	11.1	0.2
Completeness [%]	100.0	98.9	100
Redundancy	19.2	17.5	17.9

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