Experiment: 5CEL

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6		HANGING DROPS. EQUAL VOLUMES OF 8 MG/ML PROTEIN AND RESERVOIR SOLUTION CONTAINING 0.1 M MES (PH 6.0), 18% (W/V) MONOMETHYLETHER PEG 5000, 0.01 M COCL2, AND 0.02% NA-AZIDE. CRYOPROTECTANT/SOAK SOLUTION CONTAINED 0.1 M MES (PH 6.0), 20% (W/V) MONOMETHYLETHER PEG 5000, 0.01 M COCL2, 20% GLYCEROL AND 0.005 M CELLOTETRAOSE. THE AXES OF THE CRYO-COOLED CRYSTALS ARE SYSTEMATICALLY SHORTER THAN THOSE OF CRYSTALS COLLECTED AT ROOM TEMPERATURE. IN ORDER TO KEEP THE SAME INDEXING AS IN PREVIOUS ROOM-TEMPERATURE DATA SETS, THE LONGER A-AXIS IS LISTED BEFORE THE SHORTER B-AXIS., vapor diffusion - hanging drop

Crystal Properties
Matthews coefficient	Solvent content
2.1	41

Symmetry
Space Group	I 2 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	IMAGE PLATE	MARRESEARCH		1995-09-02	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7B		EMBL/DESY, HAMBURG	BW7B

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	1.9	65.9	96.4	0.067	5	4.6		29299

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	1.9	1.95	92.7		0.402	1.5	3.6

Statistics
Diffraction ID	Structure Solution 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		1.9	7.5	28748	2000		0.196	0.196	0.24	SPHERES	7.9

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
x_angle_deg	1.3
x_improper_angle_d	1.1
x_bond_d	0.006
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot

RMS Deviations
Key	Refinement Restraint Deviation
x_angle_deg	1.3
x_improper_angle_d	1.1
x_bond_d	0.006
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot
x_mcbond_it
x_mcangle_it
x_scbond_it
x_scangle_it