Experiment: 1W5G

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	10		HANGING DROP, 1UL OF 1MG/ML PEPTIDE IN WATER, 1UL 100MM CAPS, 30% PEG 400, PH 10.5.

Crystal Properties
Matthews coefficient	Solvent content
2	38.9

Symmetry
Space Group	P 42 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93			CONFOCAL	2004-05-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

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	2.16	34.88	100	0.05	17.3	5.37		3960		2

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	2.16	2.24	97.6		0.22	6.5	5.01

Statistics
Diffraction ID	Structure Solution Method	Cross Validation 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	MOLECULAR REPLACEMENT	THROUGHOUT	2.16	51.99	3754	176	99.4	0.305	0.304	0.337	RANDOM	40.43

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]
1.16			1.16		-2.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.729
r_scangle_it	4.093
r_scbond_it	2.437
r_mcangle_it	1.655
r_angle_refined_deg	1.526
r_mcbond_it	0.891
r_angle_other_deg	0.876
r_symmetry_vdw_other	0.286
r_xyhbond_nbd_refined	0.285
r_nbd_other	0.218

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.729
r_scangle_it	4.093
r_scbond_it	2.437
r_mcangle_it	1.655
r_angle_refined_deg	1.526
r_mcbond_it	0.891
r_angle_other_deg	0.876
r_symmetry_vdw_other	0.286
r_xyhbond_nbd_refined	0.285
r_nbd_other	0.218
r_nbd_refined	0.209
r_symmetry_vdw_refined	0.205
r_nbtor_other	0.194
r_chiral_restr	0.068
r_symmetry_hbond_refined	0.02
r_bond_refined_d	0.018
r_gen_planes_refined	0.006
r_gen_planes_other	0.004
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded