4O2Z

Crystal Structure of MPK3 from Leishmania donovani, LdBPK_100540 in the presence of NVP-BBT594

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-12
Detector	ADSC QUANTUM 315
Wavelength(s)	.97918
Spacegroup name	I 41 2 2
Unit cell lengths	87.141, 87.141, 295.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.870 - 2.710
R-factor	0.2416
Rwork	0.240
R-free	0.26640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ffas03 all atom model of 3gcp
RMSD bond length	0.008
RMSD bond angle	0.880
Data scaling software	Aimless (0.2.14)
Phasing software	PHASER (2.5.5)
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.180	49.180	2.840
High resolution limit [Å]	2.710	8.980	2.710
Rmerge	0.062	0.015	0.015
Total number of observations		3970	20845
Number of reflections	16037
<I/σ(I)>	24.4	72.9	1.5
Completeness [%]	99.8	97.3	99.1
Redundancy	10.2	7.9	10.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.1 M Citrate, 0.5 M Ammonium Sulfate, 1.0 M Lithium Sulfate, 1 mM NVP-BBT594, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K