Experiment: 1IAU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		0.5 UL DROPS OF PROTEIN-INHIBITOR SOLUTION (12.2 MG/ML IN 20 MM TRIS-HCL PH 8.0, 200 MM NACL) WERE MIXED WITH AN EQUAL VOLUME OF PRECIPITANT SOLUTION (25% PEG MONOMETHYLETHER-550 (V/V), 0.10 M MES PH 6.5, 10 MM ZNSO(4), 12 MM ZNCL(2)) AND INCUBATED AT ROOM TEMPERATURE OVER A RESERVOIR OF 24% W/V PEG-3350, 12.8% V/V PEG MME-550, 50 MM MES PH 6.5, 5 MM ZNSO(4), AND 6 MM ZNCL(2).

Crystal Properties
Matthews coefficient	Solvent content
2.71	54.32

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH	NON-FOCUSING	2000-03-06	M	SINGLE WAVELENGTH

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

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	19.9	96.6	0.032	17.3	8.2		19956			41.6

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	2.07	88.8		0.32		3.67

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE-R	CATHEPSIN G (PDB ENTRY 1CGH)	2	19.9	19942	2027	96.6	0.2391	0.296	RANDOM	42.9

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]

RMS Deviations
Key	Refinement Restraint Deviation
o_angle_deg	0.025
o_bond_d	0.007
o_bond_d_na
o_bond_d_prot
o_angle_d
o_angle_d_na
o_angle_d_prot
o_angle_deg_na
o_angle_deg_prot
o_dihedral_angle_d

RMS Deviations
Key	Refinement Restraint Deviation
o_angle_deg	0.025
o_bond_d	0.007
o_bond_d_na
o_bond_d_prot
o_angle_d
o_angle_d_na
o_angle_d_prot
o_angle_deg_na
o_angle_deg_prot
o_dihedral_angle_d
o_dihedral_angle_d_na
o_dihedral_angle_d_prot
o_improper_angle_d
o_improper_angle_d_na
o_improper_angle_d_prot
o_mcbond_it
o_mcangle_it
o_scbond_it
o_scangle_it