7MRX

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	80
Detector technology	CCD
Collection date	2016-05-01
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	50.317, 87.860, 162.492
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.830 - 2.290
R-factor	0.1852
Rwork	0.183
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2za4
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX (1.19.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.330
High resolution limit [Å]	2.290	6.210	2.290
Rmerge	0.066	0.042	0.243
Total number of observations	158662
Number of reflections	33166	1819	1598
<I/σ(I)>	15.5
Completeness [%]	99.7	98.5	99.3
Redundancy	4.8	5	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	50mM NaPO4, 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: 25% MPD