6Q1S

A hypothetical aminotransferase from Mycobacterium tuberculosis, alpha-ketoglutarate and PMP bound 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	2018-04-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97937
Spacegroup name	P 1 21 1
Unit cell lengths	66.545, 202.257, 48.121
Unit cell angles	90.00, 90.05, 90.00

Refinement procedure

Resolution	48.121 - 2.300
R-factor	0.215
Rwork	0.205
R-free	0.22660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q1q
RMSD bond length	0.002
RMSD bond angle	0.603
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	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.181	0.064	1.112
Rmeas	0.211	0.074	1.362
Rpim	0.106	0.036	0.768
Total number of observations	301172
Number of reflections	83120	4314	3282
<I/σ(I)>	2.5
Completeness [%]	97.5	99.9	78.4
Redundancy	3.6	4.1	2.4
CC(1/2)		0.994	0.297

Crystallization Conditions

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