3D4F

SHV-1 beta-lactamase complex with LN1-255

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-25
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	49.611, 55.503, 83.502
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.950 - 1.550
R-factor	0.168
Rwork	0.168
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SHV-1 wt
RMSD bond length	0.009
RMSD bond angle	1.600
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.610
High resolution limit [Å]	1.550	1.550
Rmerge		0.410
Number of reflections	33525
<I/σ(I)>	20.8	2.1
Completeness [%]	97.8	96.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	30% PEG6000, 0.1M HEPES pH7. 0.56mM Cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 298K