3VFH

BlaC E166A CDC-1 Acyl-Intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	120
Wavelength(s)	0.97929
Spacegroup name	P 1 21 1
Unit cell lengths	79.396, 97.459, 110.958
Unit cell angles	90.00, 108.37, 90.00

Refinement procedure

Resolution	47.087 - 2.570
R-factor	0.2268
Rwork	0.225
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gdn
RMSD bond length	0.010
RMSD bond angle	1.176
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.2_869))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.570	7.050	2.570
Rmerge	0.150
Number of reflections	49807
<I/σ(I)>	12
Completeness [%]	99.0	96.1	98.8
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	291	pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K