1Z4L

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.5		pH 4.5

Crystal Properties
Matthews coefficient	Solvent content
2.8	55

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100				2004-01-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X11		EMBL/DESY, HAMBURG	X11

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.8	40	99.4	0.056	17.7	4.9		27554

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.8	1.86	99.4		0.35	3.9

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	1.8	40	26138	1386	99.49	0.17438	0.1725	0.21016	RANDOM	19.26

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]
-0.36			-0.36		0.73

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.45
r_scangle_it	4.409
r_scbond_it	2.767
r_mcangle_it	2.007
r_angle_refined_deg	1.79
r_angle_other_deg	1.281
r_mcbond_it	1.144
r_symmetry_vdw_other	0.337
r_nbd_other	0.254
r_nbd_refined	0.222

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.45
r_scangle_it	4.409
r_scbond_it	2.767
r_mcangle_it	2.007
r_angle_refined_deg	1.79
r_angle_other_deg	1.281
r_mcbond_it	1.144
r_symmetry_vdw_other	0.337
r_nbd_other	0.254
r_nbd_refined	0.222
r_chiral_restr	0.118
r_symmetry_vdw_refined	0.115
r_xyhbond_nbd_refined	0.112
r_symmetry_hbond_refined	0.091
r_nbtor_other	0.089
r_gen_planes_other	0.02
r_bond_refined_d	0.019
r_gen_planes_refined	0.014
r_metal_ion_refined	0.003
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_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded