5QCZ

Crystal structure of BACE complex with BMC015

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2006-12-14
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	81.105, 102.152, 99.592
Unit cell angles	90.00, 104.90, 90.00

Refinement procedure

Resolution	54.320 - 2.300
R-factor	0.172
Rwork	0.168
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.897
Data scaling software	XSCALE
Phasing software	CNX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall
Low resolution limit [Å]	54.319
High resolution limit [Å]	2.300
Rmerge	0.058
Number of reflections	69743
Completeness [%]	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	5	292	CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS, FROM 1.0M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE, PH 5.0. PROTEIN STOCK WAS BACE MUT46B BATCH XVI 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC015 ADDED FROM A 50MM STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM PHOSPHATE, 0.1M SODIUM CITRATE PH 5.0, 25% GLYCEROL, 1MM BMC015 AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.