2OGT

Crystal Structure of the Geobacillus Stearothermophilus Carboxylesterase EST55 at pH 6.8

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1QE3	pdb entry 1QE3

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.8		PEG3350,POTASSIUM IODINE, PH 6.8, VAPOR DIFFUSION, HANGING DROP

Crystal Properties
Matthews coefficient	Solvent content
2.14	46.88

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 69.361	α = 90
b = 74.43	β = 90
c = 98.606	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	95	CCD	MARMOSAIC 225 mm CCD		2003-10-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID		APS	22-ID

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	1.58	50	97.8	0.08	17.5	5.1		68569

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.58	1.63	91.5		0.378	2.8	2.3

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	FREE R	pdb entry 1QE3	1.58	10	68569	68569	3427	97.6	0.1727	0.1727	0.2407	RANDOM

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]

Coordinate Error
Structure Solution Method	Refinement High Resolution	Refinement Low Resolution
22		3771.34

RMS Deviations
Key	Refinement Restraint Deviation
s_approx_iso_adps	0.082
s_similar_adp_cmpnt	0.064
s_non_zero_chiral_vol	0.049
s_anti_bump_dis_restr	0.045
s_zero_chiral_vol	0.041
s_angle_d	0.026
s_from_restr_planes	0.0243
s_bond_d	0.009
s_rigid_bond_adp_cmpnt	0.005
s_similar_dist

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3618
Nucleic Acid Atoms
Solvent Atoms	147
Heterogen Atoms	13

Software

Software
Software Name	Purpose
SHELXL-97	refinement
CNS	refinement
CCP4	model building
MAR345	data collection
HKL-2000	data scaling
CCP4	phasing
CNS	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.