6E2T

MDDEF in complex with MVAPP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0332
Spacegroup name	P 21 21 2
Unit cell lengths	79.289, 97.448, 45.771
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.751 - 1.692
R-factor	0.1662
Rwork	0.165
R-free	0.18520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v2l
RMSD bond length	0.008
RMSD bond angle	0.962
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]	50.000	1.760
High resolution limit [Å]	1.692	1.700
Rpim	0.021	0.179
Number of reflections	40239	3939
<I/σ(I)>	40.25	4.13
Completeness [%]	99.5	100
Redundancy	6.8	6.8
CC(1/2)		0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6		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 and then condensation was conducted at 30 % PEG 3350, 15% PEG 400, 5 mM MgCl2, 50 mM sodium acetate, pH 4.6