6E2V

MDDEF in complex with MVAPP, ADPBeF3 and magnesium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 2
Unit cell lengths	79.636, 98.599, 45.632
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.703 - 2.100
R-factor	0.1749
Rwork	0.174
R-free	0.19250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v2l
RMSD bond length	0.012
RMSD bond angle	1.120
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.180
High resolution limit [Å]	2.100	2.100
Rpim	0.029	0.289
Number of reflections	22880	2229
<I/σ(I)>	23.3	2.2
Completeness [%]	99.8	99.8
Redundancy	4.5
CC(1/2)		0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	Crystals were produced under the conditions of 1.6 M ammonium sulfate, 50 mM sodium acetate, pH 4.6; buffer exchange was performed under the conditions of 26 % PEG 3350, 5 mM MgCl2 and 50 mM sodium acetate, pH 4.6; Crystals were soaked with MVAPP, followed by ADPBeF3. Then condensation was conducted at 30 % PEG 3350, 15% PEG 400, 5 mM MgCl2, 50 mM sodium acetate, pH 4.6