Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 4l3u.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.
Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "ffec4b4be9610e048599716946d837fe",
  "space_group_name": "I 41",
  "unit_cell": {
    "a": 61.739,
    "b": 61.739,
    "c": 94.886,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91840,0.75140,0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.443,1.95],
    "number_observations_unique": 12983,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 15.900
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 7.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.000,1.950],
      "number_observations": 7085,
      "number_observations_unique": 963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.699
        },
        {
          "type": "I/SigI",
          "value": 1.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.000],
      "number_observations": 6848,
      "number_observations_unique": 924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.462
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
      "number_observations": 6594,
      "number_observations_unique": 893,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.349
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.120],
      "number_observations": 6539,
      "number_observations_unique": 887,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.279
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.180],
      "number_observations": 6211,
      "number_observations_unique": 857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.262
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.250],
      "number_observations": 6049,
      "number_observations_unique": 821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.330],
      "number_observations": 6016,
      "number_observations_unique": 817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.420],
      "number_observations": 5549,
      "number_observations_unique": 757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.520],
      "number_observations": 5333,
      "number_observations_unique": 728,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 6.4
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.630],
      "number_observations": 5214,
      "number_observations_unique": 711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 6.7
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.760],
      "number_observations": 4923,
      "number_observations_unique": 682,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 7.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.910],
      "number_observations": 4580,
      "number_observations_unique": 633,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 8.3
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.080],
      "number_observations": 4201,
      "number_observations_unique": 591,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 9.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.300],
      "number_observations": 3937,
      "number_observations_unique": 555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 11.4
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [3.900,3.560],
      "number_observations": 3443,
      "number_observations_unique": 515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 13.4
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [4.360,3.900],
      "number_observations": 3339,
      "number_observations_unique": 470,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 12.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [5.040,4.360],
      "number_observations": 3080,
      "number_observations_unique": 403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 11.5
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [6.170,5.040],
      "number_observations": 2686,
      "number_observations_unique": 353,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 12.3
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [8.720,6.170],
      "number_observations": 2026,
      "number_observations_unique": 271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 13.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [47.443,8.720],
      "number_observations": 1040,
      "number_observations_unique": 152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 15.2
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    }
  ]

}
Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	47.443	47.443	2.060
High resolution limit [Å]	1.950	8.720	2.000
R(merge)	0.0750	0.0420	0.4620
Completeness [%]	100.0	98.0	100.0
Multiplicity	7.3	6.8	7.4
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
47.443	-	8.720	0.0420	98.0	6.8
8.720	-	6.170	0.0450	100.0	7.5
6.170	-	5.040	0.0490	100.0	7.6
5.040	-	4.360	0.0520	100.0	7.6
4.360	-	3.900	0.0470	100.0	7.1
3.900	-	3.560	0.0490	100.0	6.7
3.560	-	3.300	0.0580	100.0	7.1
3.300	-	3.080	0.0690	100.0	7.1
3.080	-	2.910	0.0800	100.0	7.2
2.910	-	2.760	0.0910	100.0	7.2
2.760	-	2.630	0.1050	100.0	7.3
2.630	-	2.520	0.1120	100.0	7.3
2.520	-	2.420	0.1270	100.0	7.3
2.420	-	2.330	0.1450	100.0	7.4
2.330	-	2.250	0.2020	100.0	7.4
2.250	-	2.180	0.2620	100.0	7.2
2.180	-	2.120	0.2790	100.0	7.4
2.120	-	2.060	0.3490	100.0	7.4
2.060	-	2.000	0.4620	100.0	7.4
2.000	-	1.950	0.6990	100.0	7.4