9LME

Checkpoint regulator protein in complex with a nanobody

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	I 41 2 2
Unit cell lengths	219.850, 219.850, 147.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.160 - 2.404
R-factor	0.1798
Rwork	0.178
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.008
RMSD bond angle	1.060
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	BUSTER (2.10.3 (18-SEP-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.160	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	70019	11138
<I/σ(I)>	17.14	2.15
Completeness [%]	99.9	99.15
Redundancy	24.67
CC(1/2)	0.758	0.626

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.15	0.1 M Imidazole, 0.1 M MES monohydrate (acid), 12% v/v Glycerol, 6% w/v PEG 4000, 0.06 M Magnesium chloride hexahydrate, 0.06 M Calcium chloride dihydrate