Experiment: 1OBR

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5CPA	CARBOXYPEPTIDASE A (PDB ENTRY 5CPA)

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		pH 6.0

Crystal Properties
Matthews coefficient	Solvent content
5.32	77

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 159.42	α = 90
b = 159.42	β = 90
c = 106.86	γ = 120

Symmetry
Space Group	P 63 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	297	FILM	FILM		1987-03-28	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	OTHER

Data Collection

Refinement

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	CARBOXYPEPTIDASE A (PDB ENTRY 5CPA)	2.3	7	21053		61	0.152	0.15		13.3

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	22.1
p_staggered_tor	16.4
p_scangle_it	7.8
p_scbond_it	6.4
p_mcangle_it	3.5
p_mcbond_it	2.5
p_planar_tor	2.4
p_multtor_nbd	0.171
p_chiral_restr	0.161
p_singtor_nbd	0.131

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2581
Nucleic Acid Atoms
Solvent Atoms	118
Heterogen Atoms	10

Software

Software
Software Name	Purpose
MOSFLM	data reduction
BLANC	model building
PROLSQ	refinement
BLANC	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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 R01GM157729.