5UGV

DapB from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-23
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	P 21 21 2
Unit cell lengths	85.507, 88.566, 77.629
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.250
R-factor	0.16679
Rwork	0.165
R-free	0.19982
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yl6
RMSD bond length	0.020
RMSD bond angle	1.921
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.060	0.652
Rmeas	0.074	0.798
Rpim	0.036	0.389
Number of reflections	27944	1353
<I/σ(I)>	29.6	2.1
Completeness [%]	98.4	97.1
Redundancy	4	3.9
CC(1/2)		0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.2 M lithium sulfate monohydrate, 0.1 M tris pH 8.5, 25% w/v PEG 3350