Experiment: 1XEJ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		THE 38% RELATIVE HUMIDITY FORM I STRUCTURE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6		pH 4.6

Crystal Properties
Matthews coefficient	Solvent content
1.52	19.2

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	293	AREA DETECTOR	SIEMENS		1992-10-04

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1

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	2.1	10	90.49	0.0629	14.08	2.76		4847		2

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	2.061	2.144	48.5		0.307	2.55	1.65

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	A POSTERIORI	THE 38% RELATIVE HUMIDITY FORM I STRUCTURE	2.1	10	4	4237		79.1	0.194	0.283	RANDOM	30.4

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	24.2
p_transverse_tor	21
p_scangle_it	5.8
p_scbond_it	4.9
p_mcangle_it	3.9
p_mcbond_it	2.7
p_planar_tor	2.1
p_multtor_nbd	0.365
p_xyhbond_nbd	0.335
p_singtor_nbd	0.229

RMS Deviations
Key	Refinement Restraint Deviation
p_staggered_tor	24.2
p_transverse_tor	21
p_scangle_it	5.8
p_scbond_it	4.9
p_mcangle_it	3.9
p_mcbond_it	2.7
p_planar_tor	2.1
p_multtor_nbd	0.365
p_xyhbond_nbd	0.335
p_singtor_nbd	0.229
p_chiral_restr	0.121
p_planar_d	0.049
p_angle_d	0.044
p_bond_d	0.012
p_plane_restr	0.01
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor