4UHU

W229D mutant of the last common ancestor of Gram-negative bacteria (GNCA) beta-lactamase class A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Collection date	2014-11-14
Detector	DECTRIS HPADS
Spacegroup name	P 21 21 2
Unit cell lengths	70.138, 50.568, 69.719
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.632 - 1.305
R-factor	0.1628
Rwork	0.162
R-free	0.17910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b88
RMSD bond length	0.006
RMSD bond angle	1.128
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.630	1.310
High resolution limit [Å]	1.300	1.310
Rmerge	0.080	0.840
Number of reflections	60121
<I/σ(I)>	16.9	2.2
Completeness [%]	98.7	94.8
Redundancy	8.5	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4		COUNTERDIFFUSION METHOD: 5.0 M NAFORMATE, 0.1 M NAAC PH 4.0