5JVB

1.95A resolution structure of PtxB from Trichodesmium erythraeum IMS101 in complex with phosphite

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96861
Spacegroup name	P 1 21 1
Unit cell lengths	54.340, 69.310, 66.530
Unit cell angles	90.00, 93.07, 90.00

Refinement procedure

Resolution	47.960 - 1.950
R-factor	0.21762
Rwork	0.215
R-free	0.26654
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p7i
RMSD bond length	0.011
RMSD bond angle	1.477
Data reduction software	XDS (xia2)
Data scaling software	Aimless (xia2)
Phasing software	PHASER (Mr Bump)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.960	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.081
Number of reflections	35004
<I/σ(I)>	7.3	1.3
Completeness [%]	97.2	98.9
Redundancy	3.6	3.7
CC(1/2)	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	290	0.2 M NaCl, 0.1 M phosphate-citrate buffer pH 4.2 and 20 % PEG 8000