7AGE

Protease Sapp1p from Candida parapsilosis in complex with KB32

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-15
Detector	RAYONIX MX-225
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	87.260, 87.290, 157.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.140 - 1.300
R-factor	0.1626
Rwork	0.162
R-free	0.18040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tne
RMSD bond length	0.013
RMSD bond angle	1.589
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP (10.2.35)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.315	23.263	1.280
High resolution limit [Å]	1.250	5.590	1.250
Rmerge		0.024	0.548
Rmeas	0.073	0.029	0.708
Rpim	0.033	0.013	0.338
Total number of observations	1558037	18077	75302
Number of reflections	323787	3970	18707
<I/σ(I)>	11.4	25.6	2.1
Completeness [%]	96.6	97.4	76.5
Redundancy	4.8	4.6	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	100-fold molar inhibitor excess, Cpr=20mg/ml; drops: 0.002ml protein + 0.001ml reservoir; reservoir: 0.1M MES pH 6.5, 30% v/v PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 292K