5ZG6

Crystal structure of beta-lactamase PenP mutant-E166Y in complex with cephaloridine as "post-acylation" intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-09
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	43.292, 46.459, 65.981
Unit cell angles	77.43, 75.53, 69.34

Refinement procedure

Resolution	43.060 - 2.000
R-factor	0.21075
Rwork	0.208
R-free	0.25845
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4blm
RMSD bond length	0.008
RMSD bond angle	1.552
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.200	63.200	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.113	0.067	0.313
Rmeas	0.135	0.082	0.381
Rpim	0.073	0.046	0.213
Number of reflections	29472	1537	1307
<I/σ(I)>	8
Completeness [%]	94.0	97.6	83.9
Redundancy	3.3	3.1	2.8
CC(1/2)		0.992	0.864

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1M Tris pH8.0, 25% PEG 3350, 0.4M ammonium acetate