2ZDZ

X-ray structure of Bace-1 in complex with compound 3.b.10

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.4	298	pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.69

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 73.308	α = 90
b = 105.213	β = 94.98
c = 50.999	γ = 90

Symmetry
Space Group	C 1 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	CCD	BRUKER SMART 6000		2005-01-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU FR-E+ SUPERBRIGHT	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2	99	96.5	0.109	11.5	3	25296	24417

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2	59.76	24826	24037	1256	96.82	0.2204	0.21853	0.25551	RANDOM	24.514

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-1.01		-0.26	0.14		0.83

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.93
r_dihedral_angle_4_deg	17.267
r_dihedral_angle_3_deg	14.588
r_dihedral_angle_1_deg	5.876
r_scangle_it	1.374
r_angle_refined_deg	1.097
r_scbond_it	0.838
r_mcangle_it	0.832
r_mcbond_it	0.479
r_nbtor_refined	0.307

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.93
r_dihedral_angle_4_deg	17.267
r_dihedral_angle_3_deg	14.588
r_dihedral_angle_1_deg	5.876
r_scangle_it	1.374
r_angle_refined_deg	1.097
r_scbond_it	0.838
r_mcangle_it	0.832
r_mcbond_it	0.479
r_nbtor_refined	0.307
r_symmetry_vdw_refined	0.199
r_symmetry_hbond_refined	0.187
r_nbd_refined	0.182
r_xyhbond_nbd_refined	0.105
r_chiral_restr	0.075
r_bond_refined_d	0.007
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2911
Nucleic Acid Atoms
Solvent Atoms	209
Heterogen Atoms	35

Software

Software
Software Name	Purpose
REFMAC	refinement
PROTEUM PLUS	data collection
HKL-2000	data reduction
HKL-2000	data scaling
AMoRE	phasing

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.