Experiment: 1DUC

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		DROP: 3.0 MG/ML PROTEIN, 0.05 M IMIDAZOL MALATE BUFFER, PH 7.0, 21% PEG 400, 20 MM SRCL2, 5 MM DUDP; WELL: 0.1 M IMIDAZOLE MALATE BUFFER, PH 7.0, 42% PEG 400

Crystal Properties
Matthews coefficient	Solvent content
3.43	64

Symmetry
Space Group	P 41 3 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	277	IMAGE PLATE	MARRESEARCH	MIRRORS	1995-10-16	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)	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	2.05	25	100	0.124	0.124	17.7	10.5		13598		-3	22.9

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	2.05	2.09	100		0.686	0.686	3.8	10

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-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R	PDB ENTRY 1DUP	2.05	20	13538	668	100	0.168	0.167	0.201	RANDOM	27.9

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]
27.9			27.9		27.9

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	26.7
p_staggered_tor	13.4
p_scangle_it	7.8
p_scbond_it	6.1
p_planar_tor	6.1
p_mcangle_it	3.8
p_mcbond_it	2.9
p_multtor_nbd	0.26
p_chiral_restr	0.216
p_singtor_nbd	0.19

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	26.7
p_staggered_tor	13.4
p_scangle_it	7.8
p_scbond_it	6.1
p_planar_tor	6.1
p_mcangle_it	3.8
p_mcbond_it	2.9
p_multtor_nbd	0.26
p_chiral_restr	0.216
p_singtor_nbd	0.19
p_xyhbond_nbd	0.15
p_planar_d	0.041
p_angle_d	0.04
p_bond_d	0.019
p_plane_restr	0.011
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor