8F9I

H64A swMb-EtNO adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	200
Detector technology	PIXEL
Collection date	2018-08-01
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	41.825, 76.772, 50.529
Unit cell angles	90.00, 103.80, 90.00

Refinement procedure

Resolution	41.380 - 1.800
R-factor	0.1776
Rwork	0.175
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ile
RMSD bond length	0.012
RMSD bond angle	1.644
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.074	0.042	0.361
Rmeas	0.079	0.045	0.419
Rpim	0.027	0.016	0.208
Total number of observations	218057
Number of reflections	27916	1487	1243
<I/σ(I)>	11.7
Completeness [%]	97.0	99.9	87.5
Redundancy	7.8	7.9	3.7
CC(1/2)		0.998	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		298	2.3-2.6 Ammonium Sulfate, 100 mM Tris-HCl, 1 mm EDTA, pH 7.4