5KPU

Crystal structure of TEM1 beta-lactamase mutant I263L in the presence of 1.2 MPa xenon

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-18
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.181
Spacegroup name	P 1 21 1
Unit cell lengths	60.430, 84.050, 95.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.502 - 1.500
R-factor	0.1746
Rwork	0.170
R-free	0.19260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hvi
RMSD bond length	0.008
RMSD bond angle	0.993
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.650	43.650	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.080	0.038	0.361
Number of reflections	148928
<I/σ(I)>	9
Completeness [%]	97.7	98.3	95.6
Redundancy	3.7	3.5	3.6
CC(1/2)	0.996	0.997	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	2% (v/v) tacsimate (pH 6.0), 0.1 M BIS-TRIS (pH 6.5), 20% (w/v) PEG 3350