5E5L

Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 1 at 1.89 Angstrom

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-17
Detector	ADSC QUANTUM 315
Wavelength(s)	0.978
Spacegroup name	P 31
Unit cell lengths	57.731, 57.731, 256.601
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.537 - 1.890
R-factor	0.2139
Rwork	0.208
R-free	0.25690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3JMN
RMSD bond length	0.010
RMSD bond angle	1.416
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHENIX ((phenix.refine: 1.9_1692))
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.540	50.000	1.850
High resolution limit [Å]	1.890	4.860	1.820
Rmerge	0.119	0.097
Rmeas	0.125	0.103
Rpim	0.037	0.031	0.392
Total number of observations	317362
Number of reflections	72790
<I/σ(I)>	8.8
Completeness [%]	98.6	87.2	100
Redundancy	13	11	10.1
CC(1/2)		0.987	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	PEG6000, Bicine