Experiment: 1WLR

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		Native aminopeptidase P without water, Mn or multiple conformers

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.3	298	TRIS, PEG 4000, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
4.4	72

Symmetry
Space Group	P 64 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	113	IMAGE PLATE	RIGAKU RAXIS IIC	YALE MIRRORS	1998-08-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200H	1.5418

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	2.1	50	90.2	32.93		47221	47221		-3

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	2.1	2.18	59.4		0.0717			2200

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	FOURIER SYNTHESIS	THROUGHOUT	Native aminopeptidase P without water, Mn or multiple conformers	2.1	50	45746	45746	1475	90.26	0.15036	0.14939	0.17997	RANDOM	18.815

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]
-0.18	-0.09		-0.18		0.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.695
r_dihedral_angle_4_deg	14.914
r_dihedral_angle_3_deg	12.137
r_dihedral_angle_1_deg	6.09
r_scangle_it	3.884
r_mcangle_it	2.752
r_scbond_it	2.651
r_mcbond_it	2.365
r_angle_refined_deg	1.29
r_angle_other_deg	0.795

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.695
r_dihedral_angle_4_deg	14.914
r_dihedral_angle_3_deg	12.137
r_dihedral_angle_1_deg	6.09
r_scangle_it	3.884
r_mcangle_it	2.752
r_scbond_it	2.651
r_mcbond_it	2.365
r_angle_refined_deg	1.29
r_angle_other_deg	0.795
r_mcbond_other	0.568
r_symmetry_vdw_other	0.311
r_symmetry_vdw_refined	0.227
r_nbd_refined	0.204
r_nbd_other	0.181
r_nbtor_refined	0.175
r_xyhbond_nbd_refined	0.15
r_symmetry_hbond_refined	0.143
r_nbtor_other	0.081
r_chiral_restr	0.075
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
r_bond_other_d	0.003
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded