5M37

The molecular tweezer CLR01 stabilizes a disordered protein-protein interface

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.998
Spacegroup name	P 21 21 21
Unit cell lengths	71.170, 88.210, 112.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.700 - 2.350
R-factor	0.225
Rwork	0.222
R-free	0.27510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nkx
RMSD bond length	0.011
RMSD bond angle	1.399
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.700	49.700	2.600
High resolution limit [Å]	2.350	40.000	2.350
Rmerge	0.079	0.052	0.807
Rmeas	0.083	0.060	0.841
Total number of observations	391924
Number of reflections	30145	5	7740
<I/σ(I)>	20.56	40.13	3.61
Completeness [%]	99.6	41.7	99.6
Redundancy	13.001	4.8	12.768
CC(1/2)	0.999	0.999	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.17 M Ammonium acetate;0.085 M tri-Sodium citrate pH 5.6; 25.5 %(w/v) PEG 4000; 15 %(v/v) Glycerol