6LQB

A third intermediate state of L,D-transpeptidase LdtMt2-ertapenem adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9777
Spacegroup name	P 21 21 21
Unit cell lengths	68.181, 73.207, 103.803
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.969 - 1.700
R-factor	0.1816
Rwork	0.181
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vyp
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.970	44.970	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.087	0.030	0.980
Rmeas	0.091	0.032	1.019
Rpim	0.025	0.010	0.277
Total number of observations	760265	5394	39891
Number of reflections	57876	465	2990
<I/σ(I)>	20.3	54.2	3.1
Completeness [%]	100.0	99.3	99.9
Redundancy	13.1	11.6	13.3
CC(1/2)	0.999	0.998	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	20 mM Tris-HCl pH 8.0, 150 mM NaCl