2OPA

YwhB binary complex with 2-Fluoro-p-hydroxycinnamate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	108
Detector technology	CCD
Detector	ADSC QUANTUM 210
Spacegroup name	I 4 3 2
Unit cell lengths	141.339, 141.339, 141.339
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.700 - 2.400
Rwork	0.217
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2op8
RMSD bond length	0.006
RMSD bond angle	1.100
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.700	2.520
High resolution limit [Å]	2.400	2.400
Rmerge	0.082	0.610
Number of reflections	9731
<I/σ(I)>	8.1	1.3
Completeness [%]	1.0	100
Redundancy	13.6	13.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	5 uL of YwhB protein (25 mg/ml) in 50 mM HEPES, pH 7.3, was mixed with 5 uL of 50% MPD in 0.2M (NH4)H2PO4, pH 6.5, and allowed to equilibrate, VAPOR DIFFUSION, SITTING DROP, temperature 277K