Experiment: 2A39

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1CEL	NATIVE TRICHODERMA REESEI CELLOBIOHYDROLASE PDB ENTRY 1CEL

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		pH 8.0

Crystal Properties
Matthews coefficient	Solvent content
4.24	71

Symmetry
Space Group	P 41 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	270	IMAGE PLATE	MARRESEARCH		1993-07-06	M

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	2.2	40	96.6	0.069	0.069	15	3.9		63790			29

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	2.2	2.32	92.4		0.209	0.209	5.9	3.1

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	NATIVE TRICHODERMA REESEI CELLOBIOHYDROLASE PDB ENTRY 1CEL	2.2	30	75122	7592	96.6	0.18	0.23	RANDOM	30

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	20.4
p_staggered_tor	16.6
p_scangle_it	5.5
p_planar_tor	4
p_scbond_it	3.9
p_mcangle_it	3.7
p_mcbond_it	2.9
p_multtor_nbd	0.25
p_singtor_nbd	0.174
p_xyhbond_nbd	0.154

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	20.4
p_staggered_tor	16.6
p_scangle_it	5.5
p_planar_tor	4
p_scbond_it	3.9
p_mcangle_it	3.7
p_mcbond_it	2.9
p_multtor_nbd	0.25
p_singtor_nbd	0.174
p_xyhbond_nbd	0.154
p_chiral_restr	0.122
p_planar_d	0.034
p_angle_d	0.031
p_bond_d	0.012
p_plane_restr	0.009
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor