6GL5

Crystal Structure of dimethylated RSL - sulfonatocalix[4]arene complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-04-03
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	53.920, 67.570, 87.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.020 - 1.600
R-factor	0.1629
Rwork	0.162
R-free	0.18250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2BT9 chain A
RMSD bond length	0.009
RMSD bond angle	1.415
Data reduction software	MOSFLM
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.940	45.940	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.051	0.030	0.398
Number of reflections	42850	319	1899
<I/σ(I)>	24.1
Completeness [%]	99.5	99.3	90.2
Redundancy	6.8	5.8	5.2
CC(1/2)	0.999	0.999	0.883

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	0.8 M ammonium sulfate, 0.1 M sodium citrate