8F9J

H64A swMb-PrNO 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	2017-09-15
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	P 6
Unit cell lengths	90.590, 90.590, 45.376
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.750
R-factor	0.1657
Rwork	0.164
R-free	0.19180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ile
RMSD bond length	0.015
RMSD bond angle	1.922
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	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.052	0.038	0.123
Rmeas	0.057	0.043	0.148
Rpim	0.024	0.019	0.080
Total number of observations	107327
Number of reflections	21393	1139	967
<I/σ(I)>	11.8
Completeness [%]	98.8	99.7	88.6
Redundancy	5	4.4	2.8
CC(1/2)		0.999	0.977

Crystallization Conditions

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