2F78

BenM effector binding domain with its effector benzoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Wavelength(s)	1.00727
Spacegroup name	P 21 21 21
Unit cell lengths	64.386, 69.508, 116.859
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.761 - 2.050
R-factor	0.183
Rwork	0.180
R-free	0.24160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2f6p
RMSD bond length	0.007
RMSD bond angle	1.116
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.761	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.068	0.599
Number of reflections	32511
<I/σ(I)>	25.2	3.8
Completeness [%]	96.7	97.5
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	microbatch under oil		288	PEG 4000, ammonium sulfate, sodium acetate, NaCl, tris, glycerol, imidazole, microbatch under oil, temperature 288K