4C3Q

Neutron structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) at 100K

Experimental procedure

Source type	NUCLEAR REACTOR
Source details	FRM II BEAMLINE BIODIFF
Synchrotron site	FRM II
Beamline	BIODIFF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-08-01
Detector	FUJI
Spacegroup name	P 32 2 1
Unit cell lengths	72.889, 72.889, 98.189
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	9.996 - 2.200
R-factor	0.1944
Rwork	0.192
R-free	0.24000
Starting model (for MR)	NONE
RMSD bond length	0.174
RMSD bond angle	0.529
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall
Low resolution limit [Å]	10.000
High resolution limit [Å]	2.200
Rmerge	0.160
Number of reflections	282104
Completeness [%]	88.6
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.6		PH 5.6