9TA5

PITP covalently bound to microcolin H

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-11-05
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 2
Unit cell lengths	82.212, 94.473, 50.651
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.640 - 2.100
R-factor	0.2493
Rwork	0.248
R-free	0.26340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.523
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.640	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.185	2.874
Rmeas	0.193	2.986
Rpim	0.055	0.806
Number of reflections	23316	2309
<I/σ(I)>	12.13	0.96
Completeness [%]	94.5	99.96
Redundancy	12.4	13.6
CC(1/2)	0.998	0.511

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	100 mM Imidazole pH = 8.0, 10% PEG 8 000