4HSR

Crystal Structure 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	2010-06-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95360
Spacegroup name	P 21 21 21
Unit cell lengths	68.161, 77.018, 192.138
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	96.070 - 2.130
R-factor	0.15397
Rwork	0.152
R-free	0.19836
Structure solution method	MAD
RMSD bond length	0.019
RMSD bond angle	2.016
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	SHELXS
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall
Low resolution limit [Å]	96.070
High resolution limit [Å]	1.570
Rmerge	0.254
Number of reflections	55855
<I/σ(I)>	8
Completeness [%]	96.9
Redundancy	9.7

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