5LV1

2.12 A resolution structure of PtxB from Prochlorococcus marinus (MIT 9301) in complex with phosphite

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92819
Spacegroup name	P 31 2 1
Unit cell lengths	152.175, 152.175, 67.915
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	131.790 - 2.120
R-factor	0.21993
Rwork	0.218
R-free	0.26396
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jvb
RMSD bond length	0.011
RMSD bond angle	1.465
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	131.790	2.160
High resolution limit [Å]	2.120	2.120
Rmerge	0.086	0.733
Number of reflections	51504
<I/σ(I)>	7.7	1.4
Completeness [%]	100.0	100
Redundancy	19.1	15.7
CC(1/2)	0.996	0.648

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	283	0.1 M Magnesium chloride, 0.1 M sodium citrate pH 5.0 and 15 % PEG 4000