6K30

Binding pose 2 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	2018-08-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	73.224, 118.434, 67.336
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.617 - 2.684
R-factor	0.1762
Rwork	0.167
R-free	0.25030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.197
Data scaling software	HKL-2000
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.780
High resolution limit [Å]	2.680	2.680
Number of reflections	8426	771
<I/σ(I)>	14.9
Completeness [%]	99.8
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	1.2M potassium sodium tartrate tetrahydrate 0.1M Tris, pH 8.5