6E2Y

MDDEF in complex with MVAPP, ADP, sulfate and cobalt. Anomalous data

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-03-14
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	79.878, 98.016, 45.872
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.612 - 2.340
R-factor	0.1889
Rwork	0.187
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v2l
RMSD bond length	0.010
RMSD bond angle	1.004
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	2.430
High resolution limit [Å]	2.340	2.350
Rpim	0.022	0.144
Number of reflections	15794	1541
<I/σ(I)>	40	4.5
Completeness [%]	99.5	99.9
Redundancy	12.7	12.3
CC(1/2)		0.920

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