3PRD

Structural analysis of protein folding by the Methanococcus jannaschii chaperone FKBP26

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	hanging drop		298	1.5 M (NH4)2SO4, pH 100 mM Tris, pH 8.0, hanging drop, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
5.24	76.54

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 137.95	α = 90
b = 137.95	β = 90
c = 114.57	γ = 90

Symmetry
Space Group	I 41 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	100	CCD			2000-10-01	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X4A		NSLS	X4A

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	3.3	25					8151

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	MAD	THROUGHOUT	3.3	25	8151	375	95	0.3153	0.3147	0.3279	RANDOM	139.453

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]
-7.08			-7.08		14.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.76
r_dihedral_angle_3_deg	18.7
r_dihedral_angle_4_deg	10.782
r_dihedral_angle_1_deg	4.552
r_angle_refined_deg	1.056
r_scangle_it	0.859
r_mcangle_it	0.658
r_scbond_it	0.48
r_mcbond_it	0.363
r_nbtor_refined	0.307

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.76
r_dihedral_angle_3_deg	18.7
r_dihedral_angle_4_deg	10.782
r_dihedral_angle_1_deg	4.552
r_angle_refined_deg	1.056
r_scangle_it	0.859
r_mcangle_it	0.658
r_scbond_it	0.48
r_mcbond_it	0.363
r_nbtor_refined	0.307
r_symmetry_vdw_refined	0.251
r_nbd_refined	0.218
r_xyhbond_nbd_refined	0.128
r_chiral_restr	0.07
r_symmetry_hbond_refined	0.059
r_bond_refined_d	0.009
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1751
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction

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.