Experiment: 1DYM

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2A39	PDB ENTRY 2A39 NATIVE STRUCTURE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		20-30% PEG 4K, 20 MM TRIS-HCL PH 8.0

Crystal Properties
Matthews coefficient	Solvent content
2.43	49.45

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH		1998-10-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X11		EMBL/DESY, HAMBURG	X11

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.75	20	100	0.076	0.076	19.7	4.9		43135			16

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.75	1.81	100		0.45	0.45	3.3	4.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2A39 NATIVE STRUCTURE	1.75	20	43029	2171	100	0.158	0.2	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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	19.5
p_staggered_tor	14.2
p_scangle_it	5.8
p_scbond_it	4.8
p_planar_tor	4.6
p_mcangle_it	3.6
p_mcbond_it	3
p_multtor_nbd	0.249
p_singtor_nbd	0.17
p_chiral_restr	0.126

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	19.5
p_staggered_tor	14.2
p_scangle_it	5.8
p_scbond_it	4.8
p_planar_tor	4.6
p_mcangle_it	3.6
p_mcbond_it	3
p_multtor_nbd	0.249
p_singtor_nbd	0.17
p_chiral_restr	0.126
p_xyhbond_nbd	0.114
p_planar_d	0.034
p_angle_d	0.031
p_bond_d	0.014
p_plane_restr	0.0132
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor