1JI3

CRYSTAL STRUCTURE OF THE FIRST THERMOSTABLE BACTERIAL LIPASE FROM BACILLUS STEAROTHERMOPHILUS

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.8	290	Hepes, ammonium sulphate, pH 6.8, VAPOR DIFFUSION, HANGING DROP at 290K

Crystal Properties
Matthews coefficient	Solvent content
2.75	55.34

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 118.5	α = 90
b = 81.237	β = 96.33
c = 99.782	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	100	CCD	ADSC QUANTUM 4		2001-02-04	M	SINGLE WAVELENGTH
2	1	100	CCD	MARRESEARCH		2001-02-27

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX14.1	1.480	SRS	PX14.1
2	SYNCHROTRON	SRS BEAMLINE PX9.5	1.200	SRS	PX9.5

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	2.2	24	99.2	0.106	11.15	4.51	47208	47208			29.729

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)
	2.2	2.24	91.9		0.298	4.16	3.1	2180

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MIR	THROUGHOUT	2.2	100	44812	44812	2395	98.66	0.1689	0.1689	0.166	0.21	RANDOM	25.6

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

RMS Deviations
Key	Refinement Restraint Deviation
r_nbtor_refined	19.677
r_scangle_it	6.177
r_dihedral_angle_1_deg	5.453
r_scbond_it	3.823
r_mcangle_it	2.43
r_angle_refined_deg	2.427
r_mcbond_it	1.322
r_nbd_refined	0.277
r_xyhbond_nbd_refined	0.234
r_symmetry_vdw_refined	0.174

RMS Deviations
Key	Refinement Restraint Deviation
r_nbtor_refined	19.677
r_scangle_it	6.177
r_dihedral_angle_1_deg	5.453
r_scbond_it	3.823
r_mcangle_it	2.43
r_angle_refined_deg	2.427
r_mcbond_it	1.322
r_nbd_refined	0.277
r_xyhbond_nbd_refined	0.234
r_symmetry_vdw_refined	0.174
r_chiral_restr	0.142
r_bond_refined_d	0.005
r_gen_planes_refined	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6119
Nucleic Acid Atoms
Solvent Atoms	347
Heterogen Atoms	4

Software

Software
Software Name	Purpose
MAR345	data collection
SCALEPACK	data scaling
SOLVE	phasing
REFMAC	refinement

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.