3FKV

AmpC K67R mutant complexed with benzo(b)thiophene-2-boronic acid (bzb)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-07-25
Detector	ADSC QUANTUM 4
Wavelength(s)	1.11587
Spacegroup name	C 1 2 1
Unit cell lengths	118.043, 76.949, 97.831
Unit cell angles	90.00, 116.23, 90.00

Refinement procedure

Resolution	87.710 - 1.847
R-factor	0.165
Rwork	0.163
R-free	0.20300
Starting model (for MR)	PDB ID 1C3B
RMSD bond length	0.014
RMSD bond angle	1.552
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.710	50.000	1.920
High resolution limit [Å]	1.847	3.990	1.847
Rmerge	0.062	0.026	0.491
Number of reflections	65459
<I/σ(I)>	15.086
Completeness [%]	97.2	94.1	97.5
Redundancy	2.3	2.4	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	293	Potassium Phosphate, pH 8.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K