7EHJ

human MTHFD2 in complex with compound 21, cofactor and phosphate.

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	2020-04-07
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	115.056, 115.056, 113.559
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.850 - 2.160
R-factor	0.1935
Rwork	0.192
R-free	0.23130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tc4
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	2.240
High resolution limit [Å]	2.160	4.650	2.160
Rmerge	0.082	0.043	0.411
Rmeas	0.094	0.050	0.480
Rpim	0.046	0.025	0.241
Total number of observations	186084
Number of reflections	45361	4611	4172
<I/σ(I)>	12.2
Completeness [%]	98.8	98.5	91.6
Redundancy	4.1	3.9	3.3
CC(1/2)		0.996	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291.15	isopropanol, bis-Tris, pH6.5, PEG 200