7EHV

Human MTHFD2 in complex with compound 21 and 3

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	2020-07-29
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	112.889, 112.889, 113.883
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.340 - 2.610
R-factor	0.1952
Rwork	0.193
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ehm
Data reduction software	HKL-2000 (717.1)
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	2.700
High resolution limit [Å]	2.610	5.610	2.610
Rmerge	0.077	0.067	0.265
Rmeas	0.092	0.081	0.320
Rpim	0.050	0.045	0.177
Total number of observations	79405
Number of reflections	24877	2469	2502
<I/σ(I)>	17.9
Completeness [%]	99.6	96.7	100
Redundancy	3.2	3.2	3.2
CC(1/2)		0.986	0.925

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