6JID

Human MTHFD2 in complex with Compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	P 65
Unit cell lengths	116.480, 116.480, 113.210
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 2.500
R-factor	0.2027
Rwork	0.200
R-free	0.25970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dia
RMSD bond length	0.007
RMSD bond angle	1.685
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.570
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.040	0.018	0.470
Rmeas	0.045	0.020	0.523
Total number of observations	153418
Number of reflections	30155	352	2214
<I/σ(I)>	20.61	54.12	2.88
Completeness [%]	99.9	98.6	99.9
Redundancy	5.088	4.847	5.203
CC(1/2)	1.000	0.999	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	28% i-PrOH, 0.1M bis-Tris, pH 6.5, 3% PEG 200, 10mM spermidine