6Q1Q

A hypothetical aminotransferase from Mycobacterium tuberculosis, apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	P 1 21 1
Unit cell lengths	48.383, 66.486, 97.510
Unit cell angles	90.00, 90.09, 90.00

Refinement procedure

Resolution	48.755 - 2.400
R-factor	0.1964
Rwork	0.195
R-free	0.22850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5k3w
RMSD bond length	0.003
RMSD bond angle	0.649
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.134	0.081	0.455
Rmeas	0.157	0.095	0.536
Rpim	0.080	0.048	0.280
Total number of observations	89973
Number of reflections	24452	1289	1202
<I/σ(I)>	5.4
Completeness [%]	99.8	99.9	100
Redundancy	3.7	3.7	3.4
CC(1/2)		0.990	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291.15	sodium citrate, sodium cacodylate