1TQH

Covalent Reaction intermediate Revealed in Crystal Structure of the Geobacillus stearothermophilus Carboxylesterase Est30

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	297	LITHIUM SULFATE, PEG400, DIOXANE, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 297K

Crystal Properties
Matthews coefficient	Solvent content
2.24	45

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 55.654	α = 90
b = 58.205	β = 90
c = 179.045	γ = 90

Symmetry
Space Group	C 2 2 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		2003-10-22	M	SINGLE WAVELENGTH
2	1	x-ray	95	CCD	MAR CCD 165 mm		2003-03-06	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID		APS	22-ID
2	SYNCHROTRON	APS BEAMLINE 22-ID	0.97920, 0.97933, 0.971602, 0.987072	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
1,2	1.63	50	97.5	0.155		6.2		36452

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)
1,2	1.63	1.69	90.5		0.181	14.3	6.2	35555

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	FREE R	1.63	10	35376	1768	96.7	0.1714	0.1681	0.2279	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
9		2115

RMS Deviations
Key	Refinement Restraint Deviation
s_approx_iso_adps	0.087
s_non_zero_chiral_vol	0.051
s_zero_chiral_vol	0.038
s_similar_adp_cmpnt	0.038
s_from_restr_planes	0.0245
s_angle_d	0.024
s_anti_bump_dis_restr	0.011
s_bond_d	0.008
s_rigid_bond_adp_cmpnt	0.002
s_similar_dist

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1959
Nucleic Acid Atoms
Solvent Atoms	153
Heterogen Atoms	17

Software

Software
Software Name	Purpose
HKL-2000	data collection
HKL-2000	data reduction
SOLVE	phasing
RESOLVE	model building
ARP/wARP	model building
SHELXL-97	refinement
MAR345	data collection
HKL-2000	data scaling
RESOLVE	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.