1H4O

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.3		PROTEIN WAS CRYSTALLIZED FROM 1.6 M AMMONIUM SULFATE, 0.1 M SODIUM CITRATE BUFFER PH 5.3, 0.2 M POTASSIUM SODIUM TARTRATE, 1 MM DTT, 0.02 % (W/V) SODIUM AZIDE

Crystal Properties
Matthews coefficient	Solvent content
3.75	67

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MAR scanner 345 mm plate	TWO MIRRORS	2000-05-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM30A		ESRF	BM30A

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	1.95	24	96.6	0.032	21	1.83		151926

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	1.95	2	96.6		0.142	5	1.8

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	SIR	THROUGHOUT	1.95	24	140398	7402	94.1	0.166	0.165	0.19	RANDOM

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
r_scangle_it	4.489
r_scbond_it	2.667
r_angle_other_deg	1.799
r_mcangle_it	1.284
r_dihedral_angle_3_deg	1.117
r_mcbond_it	0.674
r_nbd_refined	0.227
r_nbd_other	0.21
r_xyhbond_nbd_other	0.208
r_symmetry_vdw_other	0.178

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	4.489
r_scbond_it	2.667
r_angle_other_deg	1.799
r_mcangle_it	1.284
r_dihedral_angle_3_deg	1.117
r_mcbond_it	0.674
r_nbd_refined	0.227
r_nbd_other	0.21
r_xyhbond_nbd_other	0.208
r_symmetry_vdw_other	0.178
r_xyhbond_nbd_refined	0.157
r_symmetry_vdw_refined	0.153
r_symmetry_hbond_refined	0.125
r_chiral_restr	0.112
r_bond_refined_d	0.018
r_gen_planes_refined	0.007
r_gen_planes_other	0.004
r_bond_other_d	0.002
r_angle_refined_deg
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_nbtor_other
r_metal_ion_refined
r_metal_ion_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