1PRE

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.6		pH 5.6

Crystal Properties
Matthews coefficient	Solvent content
2.89	57

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		IMAGE PLATE	MARRESEARCH		1989-11-15	M

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 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	2.8	40	98	0.091		4.9		30060

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION		2.8	6	26993		98			33.8

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
p_staggered_tor	21.3
p_transverse_tor	16.9
p_planar_tor	1.6
p_mcangle_it	1.42
p_scangle_it	1.2
p_mcbond_it	0.75
p_scbond_it	0.66
p_multtor_nbd	0.305
p_singtor_nbd	0.229
p_xyhbond_nbd	0.222

RMS Deviations
Key	Refinement Restraint Deviation
p_staggered_tor	21.3
p_transverse_tor	16.9
p_planar_tor	1.6
p_mcangle_it	1.42
p_scangle_it	1.2
p_mcbond_it	0.75
p_scbond_it	0.66
p_multtor_nbd	0.305
p_singtor_nbd	0.229
p_xyhbond_nbd	0.222
p_chiral_restr	0.148
p_angle_d	0.044
p_planar_d	0.041
p_bond_d	0.013
p_plane_restr	0.009
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor