5W2R

Crystal structure of mutant CJ YCEI protein (CJ-G34C) with 5-mercapto-2-nitrobenzoic 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	2016-04-06
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	P 6 2 2
Unit cell lengths	178.337, 178.337, 50.318
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.114 - 2.900
R-factor	0.2187
Rwork	0.216
R-free	0.27320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w2d
RMSD bond length	0.012
RMSD bond angle	1.688
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]	38.114	38.113	3.060
High resolution limit [Å]	2.900	9.170	2.900
Rmerge		0.072	4.122
Rmeas	0.262	0.074	4.230
Rpim	0.059	0.018	0.945
Number of reflections	10917
<I/σ(I)>	9.4	7.3	0.2
Completeness [%]	99.7	98.6	99.1
Redundancy	20.1	16.7	20

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