6KD9

Binding pose 1 of 2-CF3 bound AsqJ complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	66.755, 73.352, 121.434
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.472 - 2.440
R-factor	0.2211
Rwork	0.218
R-free	0.28550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5y7r
RMSD bond length	0.008
RMSD bond angle	1.086
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.540
High resolution limit [Å]	2.440	2.450
Number of reflections	22286	1702
<I/σ(I)>	15.9
Completeness [%]	99.8
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.6 M potassium sodium tartrate tetrahydrate, 0.1 M Tris pH 8.5