Experiment: 2OMQ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
in silico model	Other		polyalanine beta strands with ideal geometry

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	2.5	310	2mM peptide in 100 mM NaCl and 50 mM phosphate. Crystals can be more easily reproduced by dissolving peptide to 2 mM in water at room temperature, pH 2.5, VAPOR DIFFUSION, HANGING DROP, temperature 310K

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm		2005-07-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID13		ESRF	ID13

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	1.7	90	93	0.172	3.9			820			17.5

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	1.7	1.83	91.7		0.413			299

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	polyalanine beta strands with ideal geometry	2	21.84	820	40	83.25	0.205	0.201	0.2	0.265	0.25	RANDOM	18.338

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]
2.14	0.41	0.99	0.34	-0.09	-2.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.309
r_dihedral_angle_3_deg	13.076
r_scangle_it	10.186
r_dihedral_angle_1_deg	7.878
r_scbond_it	7.371
r_mcangle_it	6.952
r_mcbond_it	5.574
r_angle_other_deg	3.119
r_angle_refined_deg	2.271
r_xyhbond_nbd_refined	0.287

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.309
r_dihedral_angle_3_deg	13.076
r_scangle_it	10.186
r_dihedral_angle_1_deg	7.878
r_scbond_it	7.371
r_mcangle_it	6.952
r_mcbond_it	5.574
r_angle_other_deg	3.119
r_angle_refined_deg	2.271
r_xyhbond_nbd_refined	0.287
r_nbd_other	0.253
r_symmetry_vdw_other	0.227
r_nbd_refined	0.224
r_nbtor_refined	0.214
r_symmetry_vdw_refined	0.204
r_symmetry_hbond_refined	0.192
r_nbtor_other	0.136
r_chiral_restr	0.036
r_bond_refined_d	0.009
r_gen_planes_refined	0.003
r_gen_planes_other	0.002
r_bond_other_d
r_mcbond_other