5DVP

Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 2 with Doripenem adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-07
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5
Spacegroup name	P 1 21 1
Unit cell lengths	60.866, 93.062, 75.213
Unit cell angles	90.00, 92.91, 90.00

Refinement procedure

Resolution	41.324 - 2.180
R-factor	0.176
Rwork	0.174
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vyn
RMSD bond length	0.008
RMSD bond angle	1.220
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.220
High resolution limit [Å]	2.180	2.180
Rmerge	0.061	0.218
Number of reflections	43922
<I/σ(I)>	15.84	2.69
Completeness [%]	99.7	95.5
Redundancy	3.7	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	20% 5000MME, 200mM Ammonium sulfate