3F95

Crystal Structure of Extra C-terminal Domain (X) of Exo-1,3/1,4-beta-glucanase (ExoP) from Pseudoalteromonas sp. BB1

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	0.1M MES-NaOH, pH6.5, 25% PEG6000, 0.2M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291.0K

Crystal Properties
Matthews coefficient	Solvent content
2.14	42.39

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 73.416	α = 90
b = 87.882	β = 90
c = 56.459	γ = 90

Symmetry
Space Group	P 21 21 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	113	IMAGE PLATE	RIGAKU RAXIS IV++		2007-07-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	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	1.8	21.75	99.7	0.046	18.5	3.3	34511	34484			21.257

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	1.8	1.9	99.2		0.279	3.8	3.3	4916

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.8	21.75	32837	32712	1737	99.62	0.19055	0.19055	0.1883	0.23391	RANDOM	22.025

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]
1.13			-0.33		-0.8

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.46
r_dihedral_angle_4_deg	20.156
r_dihedral_angle_3_deg	12.779
r_dihedral_angle_1_deg	8.113
r_scangle_it	3.51
r_scbond_it	2.289
r_angle_refined_deg	1.635
r_mcangle_it	1.618
r_mcbond_it	0.973
r_nbtor_refined	0.297

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.46
r_dihedral_angle_4_deg	20.156
r_dihedral_angle_3_deg	12.779
r_dihedral_angle_1_deg	8.113
r_scangle_it	3.51
r_scbond_it	2.289
r_angle_refined_deg	1.635
r_mcangle_it	1.618
r_mcbond_it	0.973
r_nbtor_refined	0.297
r_symmetry_vdw_refined	0.235
r_symmetry_hbond_refined	0.225
r_nbd_refined	0.203
r_xyhbond_nbd_refined	0.15
r_chiral_restr	0.119
r_bond_refined_d	0.013
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2641
Nucleic Acid Atoms
Solvent Atoms	431
Heterogen Atoms	5

Software

Software
Software Name	Purpose
CrystalClear	data collection
PHASER	phasing
REFMAC	refinement
MOSFLM	data reduction
SCALA	data scaling

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 R01GM133198.