9RYL

METTL1 bound to the SAM competitive small molecule inhibitor STM9005

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-12
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1.0
Spacegroup name	P 61
Unit cell lengths	85.986, 85.986, 66.690
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.650 - 1.437
R-factor	0.1633
Rwork	0.162
R-free	0.19090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	pointless (1.12.14)
Phasing software	MOLREP (11.9.02)
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.466	74.466	1.509
High resolution limit [Å]	1.437	4.108	1.437
Rmerge	0.081	0.031	2.327
Rmeas	0.083	0.032	2.395
Rpim	0.018	0.007	0.566
Total number of observations	937192	50242	40121
Number of reflections	45010	2251	2250
<I/σ(I)>	20.26	77	1.34
Completeness [%]	95.7	100	63.7
Completeness (spherical) [%]	88.2	100.0	32.2
Completeness (ellipsoidal) [%]	95.7	100.0	63.7
Redundancy	20.82	22.32	17.83
CC(1/2)	0.999	0.999	0.638
Anomalous completeness (spherical)	87.7	100.0	31.6
Anomalous completeness	95.5	100.0	63.9
Anomalous redundancy	10.6	11.7	9.1
CC(ano)	-0.369	-0.582	0.005
|DANO|/σ(DANO)	0.7	0.7	0.6

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.435 Å	1.000, 1.000, 1.000
1.435 Å	0.000, 0.000, 0.000
1.566 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	100 mM Bis-Tris pH 5.5, 200 mM LiSO4 and 20 % w/v PEG 3350, 10 mM STM5451