6APA

Crystal structure of TEM1 beta-lactamase mutant I263A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2017-08-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	60.669, 84.292, 95.914
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	95.910 - 1.860
R-factor	0.2148
Rwork	0.213
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hvi
RMSD bond length	0.002
RMSD bond angle	0.613
Data reduction software	iMOSFLM
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]	95.910	95.910	1.900
High resolution limit [Å]	1.860	9.480	1.860
Rmerge	0.162	0.070	0.502
Rmeas	0.176	0.076	0.547
Rpim	0.068	0.029	0.215
Number of reflections	79520	648	4470
<I/σ(I)>	8.7
Completeness [%]	98.2	99.5	97.4
Redundancy	6.8	6.8	6.4
CC(1/2)	0.992	0.998	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	2% v/v tacsimate, pH 6.0, 0.1 M Bis-Tris, pH 6.5, 20% w/v PEG3350