9R5H

The structure of CaPGI in complex with fragments

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	87.390, 101.460, 138.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.390 - 1.500
R-factor	0.17956
Rwork	0.178
R-free	0.20512
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.391
Data reduction software	xia2
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.390	1.530
High resolution limit [Å]	1.500	1.500
Number of reflections	163038	1230
<I/σ(I)>	18.9
Completeness [%]	82.8
Redundancy	10.2
CC(1/2)	1.000	0.649

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M MgCl2, 0.1 M Hepes-NaOH pH 7.0, 21 % PEG 4000