9R9M

Crystal Structure of human MLH1 C-terminal domain with cyclic peptide (2S)-N-[(6S,9S,12S,15S,18S,26aR)-12-(4-aminobutyl)-18-benzyl-21-(2-carbamoylethyl)-9-(hydroxymethyl)- 15-[(4-hydroxyphenyl)methyl]-1,7,10,13,16,19,22-heptaoxo-hexacosahydropyrrolo[2,1-c]1,4,7,10,13,16,19-heptaazacyclotetracosan-6-yl]-2-[(2S)-2-acetamidopropanamido]-3-methylbutanamide

This is a non-PDB format compatible entry.

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	2023-06-14
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	125.302, 57.430, 118.007
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	85.907 - 2.281
Rwork	0.195
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.286
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.907	2.321
High resolution limit [Å]	2.280	2.281
Rmerge	0.090	1.412
Rmeas	0.096	1.515
Rpim	0.034	0.539
Number of reflections	39599	1972
<I/σ(I)>	10.905
Completeness [%]	100.0	100
Redundancy	8.4	8.03
CC(1/2)	0.995	0.527

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.25	293	14% PEG 8K 200 mM Ca-Acetate 100 mM MES pH 6.25