9IT6

Human MTHFD2 in complex with compound 16g

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 65
Unit cell lengths	114.849, 114.849, 113.413
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.620 - 2.040
R-factor	0.198
Rwork	0.197
R-free	0.22370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.917
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.110
High resolution limit [Å]	2.040	4.390	2.040
Rmerge	0.062	0.036	0.473
Rmeas		0.040	0.541
Rpim		0.018	0.252
Number of reflections	53789	5247	5369
<I/σ(I)>	12.2
Completeness [%]	99.3	95.2	99.8
Redundancy	4.2	4	4.2
CC(1/2)		0.998	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	isopropanol, Bis-Tris pH 7.1, PEG 400