6MBP

GLP Methyltransferase with Inhibitor EML741- P3121 Crystal Form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	P 31 2 1
Unit cell lengths	95.510, 95.510, 147.201
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.424 - 1.947
R-factor	0.1616
Rwork	0.161
R-free	0.18160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fpd
RMSD bond length	0.006
RMSD bond angle	0.847
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.424	2.020
High resolution limit [Å]	1.947	1.947
Rmerge	0.115
Rpim	0.038	0.396
Number of reflections	109623	10961
<I/σ(I)>	20.8	2.8
Completeness [%]	99.9	99.9
Redundancy	9.7	7.8
CC(1/2)		0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	292	15% PEG 4000, 20% isopropanol and 100mM citrate (pH 5.5)