6Q1R

A hypothetical aminotransferase from Mycobacterium tuberculosis, PLP-bound form

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	PIXEL
Collection date	2017-11-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	66.431, 203.248, 48.112
Unit cell angles	90.00, 89.96, 90.00

Refinement procedure

Resolution	43.485 - 2.702
R-factor	0.219
Rwork	0.217
R-free	0.25580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q1q
RMSD bond length	0.004
RMSD bond angle	0.754
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge	0.528	0.174	2.979
Rmeas	0.600	0.196	3.516
Rpim	0.279	0.089	1.834
Total number of observations	145983
Number of reflections	34287	1749	1668
<I/σ(I)>	2
Completeness [%]	99.1	98.8	97.3
Redundancy	4.3	4.5	3.3
CC(1/2)		0.962	0.121

Crystallization Conditions

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