Experiment: 4YL1

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		294.15	100mM Tris HCl pH 8.5 + 35% PEG 1K

Crystal Properties
Matthews coefficient	Solvent content
4.18	70.55

Symmetry
Space Group	H 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	RAYONIX MX225HE		2009-04-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID	.91986	APS	31-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.41	32	99.4	11.6	5.6		51297

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	1.41	30	48696	2601	99.38	0.16334	0.16274	0.1746	RANDOM	22.699

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]
0.07	0.03		0.07		-0.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.834
r_sphericity_free	24.721
r_dihedral_angle_4_deg	16.101
r_dihedral_angle_3_deg	12.432
r_sphericity_bonded	12.139
r_scbond_it	4.746
r_long_range_B_refined	4.205
r_dihedral_angle_1_deg	3.738
r_rigid_bond_restr	2.815
r_mcangle_it	2.394

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.834
r_sphericity_free	24.721
r_dihedral_angle_4_deg	16.101
r_dihedral_angle_3_deg	12.432
r_sphericity_bonded	12.139
r_scbond_it	4.746
r_long_range_B_refined	4.205
r_dihedral_angle_1_deg	3.738
r_rigid_bond_restr	2.815
r_mcangle_it	2.394
r_mcbond_it	2.122
r_angle_refined_deg	0.99
r_chiral_restr	0.059
r_bond_refined_d	0.005
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
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_it
r_scangle_other
r_long_range_B_other