6VC9

TB19 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976
Spacegroup name	I 1 2 1
Unit cell lengths	118.310, 74.220, 148.326
Unit cell angles	90.00, 93.61, 90.00

Refinement procedure

Resolution	30.000 - 2.250
R-factor	0.238
Rwork	0.237
R-free	0.27850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4h2i
RMSD bond length	0.016
RMSD bond angle	1.757
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.038	59.038	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.071	0.028	0.729
Rmeas	0.082	0.033	0.845
Total number of observations	234177
Number of reflections	60808	726	4451
<I/σ(I)>	11.15	30.71	2.13
Completeness [%]	99.2	96.9	99.5
Redundancy	3.851	3.511	3.902
CC(1/2)	0.998	0.998	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1M sodium potassium phosphate pH 6.2, 35% 5-methyl-2,4-pentanediol, and 2.5% pentaerythritol ethoxylate