2XD1

ACTIVE SITE RESTRUCTURING REGULATES LIGAND RECOGNITION IN CLASS A PENICILLIN-BINDING PROTEINS

Replaces:  2UWYReplaces:  2BG4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	96.600, 102.300, 146.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.220 - 3.000
R-factor	0.17
Rwork	0.161
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bg1
RMSD bond length	0.034
RMSD bond angle	3.032
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.200	3.100
High resolution limit [Å]	3.000	3.000
Rmerge	0.070	0.250
Number of reflections	26716
<I/σ(I)>	8.9	2.7
Completeness [%]	100.0	99
Redundancy	4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		50 MM HEPES, 0.8 M AMMONIUM SULFATE, 3.2 M SODIUM CHLORIDE, PH 7.00