9P4B

Crystal structure of MLH1-CTD with peptide QAVLSRFFQ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 41 21 2
Unit cell lengths	70.920, 70.920, 273.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.250 - 2.440
Rwork	0.206
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x7j
RMSD bond length	0.004
RMSD bond angle	1.252
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.500
High resolution limit [Å]	2.440	2.440
Rmerge	0.120	1.906
Rmeas	0.126	2.007
Rpim	0.036	0.612
Number of reflections	27046	1858
<I/σ(I)>	14.4	1.1
Completeness [%]	99.7	96.9
Redundancy	12.3	10.3
CC(1/2)	0.998	0.420

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	11% PEG 20K , 100 mM MES pH 6.0