7AGC

Protease Sapp1p from Candida parapsilosis in complex with KB74

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	2011-01-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	87.253, 87.359, 157.683
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.840 - 1.350
R-factor	0.1644
Rwork	0.163
R-free	0.18620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fv3
RMSD bond length	0.012
RMSD bond angle	1.611
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.840	1.430
High resolution limit [Å]	1.350	1.350
Rmerge	0.054	0.443
Rmeas	0.064	0.537
Number of reflections	253539	38187
<I/σ(I)>	14.5
Completeness [%]	99.9	0.903
Redundancy	3.3	3
CC(1/2)	0.999	0.780

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