4HST

Crystal structure of a double mutant of a class III engineered cephalosporin acylase

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95663
Spacegroup name	P 21 21 21
Unit cell lengths	68.385, 77.845, 191.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	95.995 - 1.571
R-factor	0.12145
Rwork	0.119
R-free	0.16225
Structure solution method	MAD
RMSD bond length	0.027
RMSD bond angle	2.220
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELXS
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall
Low resolution limit [Å]	95.995
High resolution limit [Å]	1.571
Rmerge	0.095
Number of reflections	133919
<I/σ(I)>	16.1
Completeness [%]	93.7
Redundancy	12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	10-20% PEG8000, 10 mM Tris-HCl, pH 8.0-8.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K