6E2W

MDDEF in complex with MVAPP, ADP, sulfate and cobalt

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	79.997, 98.071, 45.908
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.513 - 1.950
R-factor	0.1968
Rwork	0.196
R-free	0.21920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v2l
RMSD bond length	0.010
RMSD bond angle	1.003
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	2.020
High resolution limit [Å]	1.950	1.950
Rpim	0.022	0.201
Number of reflections	27047	2630
<I/σ(I)>	37.8	3.5
Completeness [%]	99.2	100
Redundancy	6.8	6.7
CC(1/2)		0.917

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 CoCl2 and 50 mM sodium acetate, pH 4.6; Crystals were soaked with MVAPP (200 micromole), followed by ATPgS (200 micromole). Then condensation was conducted at 30 % PEG 3350, 15% PEG 400, 5 mM CoCl2, 50 mM sodium acetate, pH 4.6