3UFD

C.Esp1396I bound to its highest affinity operator site OM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9395
Spacegroup name	P 1 21 1
Unit cell lengths	47.490, 147.100, 47.780
Unit cell angles	90.00, 93.68, 90.00

Refinement procedure

Resolution	45.360 - 2.800
R-factor	0.2072
Rwork	0.206
R-free	0.23670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.520
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.550	45.358	2.850
High resolution limit [Å]	2.700	8.540	2.700
Rmerge		0.043	0.201
Total number of observations		1759	9157
Number of reflections	17783
<I/σ(I)>	12.1	10.4	3.8
Completeness [%]	98.9	89.9	99.7
Redundancy	3.4	3.3	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	0.1 M SPG buffer, 25% w/v PEG 1500, 10 uM Spermidine, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K