6E2U

MDDEF in complex with MVAPP, AMPPCP and Magnesium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-10-14
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	80.037, 97.036, 46.018
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.830 - 2.050
R-factor	0.197
Rwork	0.196
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v2l
RMSD bond length	0.010
RMSD bond angle	1.006
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	2.120
High resolution limit [Å]	2.045	2.050
Number of reflections	23332	2246
<I/σ(I)>	38.6	2.5
Completeness [%]	96.6	98.5
Redundancy	5.1	4.9

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 AMPPCP. Then condensation was conducted at 30 % PEG 3350, 15% PEG 400, 5 mM MgCl2, 50 mM sodium acetate, pH 4.6