1P7J

Crystal structure of engrailed homeodomain mutant K52E

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.2
Synchrotron site	SRS
Beamline	PX14.2
Temperature [K]	100
Wavelength(s)	0.9779
Spacegroup name	P 21 21 21
Unit cell lengths	44.850, 51.679, 112.785
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 2.100
R-factor	0.20026
Rwork	0.198
R-free	0.24100 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1enh
RMSD bond length	0.006 *
RMSD bond angle	0.930 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.064	0.176 *
Total number of observations	159036 *
Number of reflections	14837 *
<I/σ(I)>	22	6.5
Completeness [%]	98.3 *	90.4 *
Redundancy	10.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	20 *	30% PEG 3000, 100mM 2-(cyclohexylamino)ethanesulfonic acid (CHES), pH 9.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	40 (mg/ml)
2	1	reservoir	PEG3000	30 (%(w/v))
3	1	reservoir	CHES	100 (mM)	pH9.5