7EHN

Human MTHFD2 in complex with compound 21 and 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-06
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	113.169, 113.169, 113.670
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.390 - 2.250
R-factor	0.2025
Rwork	0.201
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ehm
Data reduction software	HKL-2000 (2.3.10)
Data scaling software	SCALEPACK
Phasing software	MOLREP (11.7.02)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.330
High resolution limit [Å]	2.250	4.840	2.250
Rmerge	0.076	0.061	0.522
Rmeas	0.091	0.073	0.633
Rpim	0.048	0.039	0.352
Total number of observations	111840
Number of reflections	38105	3654	3829
<I/σ(I)>	11
Completeness [%]	97.7	91.8	98.7
Redundancy	2.9	3	2.9
CC(1/2)		0.991	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	291.15	isopropanol, bis-Tris pH 7.1, PEG 200, PEG 3350, glycerol