Experiment: 1XMT

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	PROTEIN 10 MG/ML, 29% MEPEG 5K, 0.100 M SODIUM CITRATE, 0.100 M PIPES, CRYOPROTRECTED CRYSTAL SOAKED IN 1 M SODIUM BROMIDE FOR CIRCA 40 SECONDS, pH 6.5, Vapor diffusion, hanging drop, temperature 277 KK

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.88

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 27.349	α = 90
b = 60.601	β = 91.5
c = 29.424	γ = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm	RH MIRROR	2004-08-08	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 32-ID	0.926676, 0.926676, 0.919801, 0.919528, 0.91302	APS	32-ID

Data Collection

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	1.15	20.29	95.9	0.039	16.5	3.5		32713

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)
	1.15	1.18	70.7		0.345	2.22	1.9

Refinement

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD (BROMIDE PHASING)	THROUGHOUT	1.15	30.303	31030	1658	95.95	0.149	0.149	0.1476	0.1703	RANDOM	17.748

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]
-0.306		0.031	0.039		0.269

RMS Deviations
Key	Refinement Restraint Deviation
Sphericity. Free atoms	6.792
r_scangle_it	6.788
Sphericity. Bonded atoms	6.321
r_dihedral_angle_1_deg	5.835
r_scbond_it	4.668
r_mcangle_it	3.96
r_mcbond_it	2.75
Rigid bond restraints	2.382
r_angle_refined_deg	2.022
r_nbtor_refined	0.326

RMS Deviations
Key	Refinement Restraint Deviation
Sphericity. Free atoms	6.792
r_scangle_it	6.788
Sphericity. Bonded atoms	6.321
r_dihedral_angle_1_deg	5.835
r_scbond_it	4.668
r_mcangle_it	3.96
r_mcbond_it	2.75
Rigid bond restraints	2.382
r_angle_refined_deg	2.022
r_nbtor_refined	0.326
r_xyhbond_nbd_refined	0.262
r_symmetry_hbond_refined	0.256
r_nbd_refined	0.254
r_symmetry_vdw_refined	0.227
r_chiral_restr	0.152
r_bond_refined_d	0.021
r_gen_planes_refined	0.011

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	805
Nucleic Acid Atoms
Solvent Atoms	125
Heterogen Atoms	11

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
CNS	phasing
CNS	refinement
REFMAC	refinement
PHENIX	phasing
ARP/wARP	model building

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.