Experiment: 1EDQ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1CTN

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	0.75 M Citrate-Na pH 7.2, 20% (v/v) methanol, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.3	63

Symmetry
Space Group	C 2 2 21

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		1999-04-04	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)	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	1.55	10	99.8	0.032	27.8	5	112857	112857			19.6

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)
	1.55	1.61	100		0.216	6.8	4.3	11176

Statistics
Diffraction ID	Structure Solution Method	Starting model	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	1CTN	1.55	10	112857	112857	5640	99.8	0.188	0.188	0.187	0.215	RANDOM	24.2

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	25.2
p_staggered_tor	11.9
torsion_deg	11.9
p_planar_tor	6.5
p_scangle_it	2.27
p_mcangle_it	1.57
p_scbond_it	1.5
p_angle_deg	1.2
p_mcbond_it	1.09
p_multtor_nbd	0.241

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	25.2
p_staggered_tor	11.9
torsion_deg	11.9
p_planar_tor	6.5
p_scangle_it	2.27
p_mcangle_it	1.57
p_scbond_it	1.5
p_angle_deg	1.2
p_mcbond_it	1.09
p_multtor_nbd	0.241
contacts_van_der_waals_d	0.24
p_xyhbond_nbd	0.196
p_singtor_nbd	0.171
p_chiral_restr	0.093
p_planar_d	0.03
p_angle_d	0.023
p_bond_d	0.01
p_plane_restr	0.01
peptide_bond_planarity_d	0.01