6PQK

Cryogenic crystal structure of barnase A43C/S80C bound to barstar C40A/S59C/A67C/C82A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2019-04-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92013
Spacegroup name	P 21 21 21
Unit cell lengths	36.704, 68.404, 166.723
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.590 - 1.200
R-factor	0.1379
Rwork	0.138
R-free	0.16000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.822
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.220
High resolution limit [Å]	1.200	3.260	1.200
Rmerge	0.083	0.042	0.637
Rmeas	0.087	0.044	0.733
Rpim	0.024	0.012	0.351
Total number of observations	1298292
Number of reflections	110616	7040	1649
<I/σ(I)>	5.5
Completeness [%]	83.6	99.3	25.2
Redundancy	11.7	13.2	3.6
CC(1/2)		0.999	0.694

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	50mM NaPO4 pH 6.5, 25% PEG 8K, 0.1M AmSO4 4uL protein at 10-15 mg/mL in H2O + 4uL motherliquor per hanging drop, over 1 mL motherliquor in well. cryoprotectant used before freezing was: 12.5% glycerol + 12.5% ethylene glycol