5I63

Crystal structure of TEM1 beta-lactamase mutant I263N 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	2015-12-08
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.181
Spacegroup name	P 1 21 1
Unit cell lengths	60.070, 84.200, 96.220
Unit cell angles	90.00, 89.97, 90.00

Refinement procedure

Resolution	60.070 - 1.950
R-factor	0.1873
Rwork	0.184
R-free	0.22240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hvi
RMSD bond length	0.005
RMSD bond angle	0.849
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]	63.360	63.360	2.000
High resolution limit [Å]	1.950	9.150	1.950
Rmerge	0.152	0.059	0.587
Rmeas	0.177
Rpim	0.091
Total number of observations	258898
Number of reflections	68222
<I/σ(I)>	7.2
Completeness [%]	97.8	98.7	96.3
Redundancy	3.8	3.6	3.8
CC(1/2)	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	0.2 M sodium formate (pH 7.0), 20% (w/v) PEG 3350