4I9C

Crystal structure of aspartyl phosphate phosphatase F from B.subtilis in complex with its inhibitory peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	80
Detector technology	PIXEL
Collection date	2012-09-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.07220
Spacegroup name	I 41 3 2
Unit cell lengths	220.791, 220.791, 220.791
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.070 - 3.100
R-factor	0.18648
Rwork	0.186
R-free	0.22686
Structure solution method	SIRAS
RMSD bond length	0.015
RMSD bond angle	1.711
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.370	3.260
High resolution limit [Å]	3.100	3.100
Rmerge	0.097	0.265
Number of reflections	16991
<I/σ(I)>	31.3	3.3
Completeness [%]	100.0	100
Redundancy	22	22.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	294	1M ammonium sulphate, 17% glycerol, 0.1M tris pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
1	VAPOR DIFFUSION, SITTING DROP	8.5	294	1M ammonium sulphate, 17% glycerol, 0.1M tris pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K