5XMR

Plasmodium vivax SHMT(C346A) bound with PLP-glycine and GS395

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	101.425, 58.537, 234.912
Unit cell angles	90.00, 90.08, 90.00

Refinement procedure

Resolution	30.000 - 2.550
R-factor	0.2166
Rwork	0.209
R-free	0.28340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tmr
RMSD bond length	0.011
RMSD bond angle	1.530
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.640
High resolution limit [Å]	2.550	5.480	2.550
Rmerge	0.039	0.030	0.072
Rmeas	0.045	0.034	0.082
Rpim	0.021	0.017	0.038
Number of reflections	42870
<I/σ(I)>	22.8
Completeness [%]	94.1	94.8	90.3
Redundancy	4.1	4.1	4.2
CC(1/2)		0.998	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	8.5	298	PEG 4000, 0.06-0.12 M NaCl, 0.1 M Tris-HCl pH 8.5