5ZFL

Crystal structure of beta-lactamase PenP mutant E166Y

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979228
Spacegroup name	P 1
Unit cell lengths	43.230, 48.395, 66.213
Unit cell angles	76.29, 75.38, 69.56

Refinement procedure

Resolution	63.200 - 1.500
R-factor	0.1692
Rwork	0.167
R-free	0.20860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4blm
RMSD bond length	0.014
RMSD bond angle	1.671
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.200	50.000	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.056	0.032	0.315
Number of reflections	72109	3754	3117
<I/σ(I)>	11.9
Completeness [%]	93.9	97.5	82.2
Redundancy	1.9	2	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1M Tris pH8.0, 25% PEG 3350, 0.2M ammonium acetate