Experiment: 2W9H

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.4		30 MM CITRIC ACID / 40 MM BIS-TRIS PROPANE PH 6.4; 13.3% PEG3350; 16.7% PEG6000

Crystal Properties
Matthews coefficient	Solvent content
1.79	30.79

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	273	CCD	ADSC CCD	SI	2007-06-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 17-BM		APS	17-BM

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	1.48	50	95.1	0.04	33	3.6		23540

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	1.48	1.53	98.7		0.08	18	3.4

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	1.48	47.19	22361	1178	95	0.17	0.168	0.212	RANDOM	14.96

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]
0.01		-0.1	-0.09		0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.257
r_dihedral_angle_3_deg	13.975
r_dihedral_angle_4_deg	10.983
r_dihedral_angle_1_deg	6.608
r_scangle_it	4.452
r_scbond_it	3.218
r_mcangle_it	2.57
r_mcbond_it	1.722
r_angle_refined_deg	1.073
r_symmetry_vdw_refined	0.326

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.257
r_dihedral_angle_3_deg	13.975
r_dihedral_angle_4_deg	10.983
r_dihedral_angle_1_deg	6.608
r_scangle_it	4.452
r_scbond_it	3.218
r_mcangle_it	2.57
r_mcbond_it	1.722
r_angle_refined_deg	1.073
r_symmetry_vdw_refined	0.326
r_nbtor_refined	0.321
r_symmetry_hbond_refined	0.254
r_nbd_refined	0.221
r_xyhbond_nbd_refined	0.12
r_chiral_restr	0.09
r_bond_refined_d	0.006
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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