9CG2

DUF512 protein from Pyrococcus furiosus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 2.0.1
Synchrotron site	ALS
Beamline	2.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03768
Spacegroup name	P 2 21 21
Unit cell lengths	50.882, 80.454, 98.431
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.240 - 1.960
R-factor	0.1723
Rwork	0.169
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.846
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.070	0.062	0.610
Rmeas	0.081	0.071	0.702
Rpim	0.040	0.034	0.339
Total number of observations	108632
Number of reflections	29482	1552	1437
<I/σ(I)>	8.5
Completeness [%]	98.7	93.8	99.6
Redundancy	3.7	3.8	3.7
CC(1/2)	0.982	0.989	0.725

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	100 mM DL-malic acid, MES and Tris base buffer (in the molar ratio 1:2:2), pH 6.0, 30% (w/v) PEG1500