Data quality metrics extracted from 3trw.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": "8c28c65bcd88c7541f76062a6c3fc7da",
  "space_group_name": "P -1",
  "unit_cell": {
    "a": 28.38,
    "b": 31.73,
    "c": 36.75,
    "alpha": 90.117,
    "beta": 99.614,
    "gamma": 96.521
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [27.794,2.100],
    "number_observations_unique": 7112,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.0772
      },
      {
        "type": "I/SigI",
        "value": 8.66
      },
      {
        "type": "Completeness",
        "value": 97.0
      },
      {
        "type": "Redundancy",
        "value": 3.71
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.13,2.10],
      "number_observations": 1435,
      "number_observations_unique": 220,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2960
        },
        {
          "type": "I/SigI",
          "value": 3.02
        },
        {
          "type": "Completeness",
          "value": 97.3
        },
        {
          "type": "Redundancy",
          "value": 3.74
        }
      ]
    },
    {
      "resolution_limits": [2.18,2.13],
      "number_observations": 1553,
      "number_observations_unique": 444,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2539
        },
        {
          "type": "I/SigI",
          "value": 3.67
        },
        {
          "type": "Completeness",
          "value": 95.9
        },
        {
          "type": "Redundancy",
          "value": 3.68
        }
      ]
    },
    {
      "resolution_limits": [2.23,2.18],
      "number_observations": 1628,
      "number_observations_unique": 436,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2169
        },
        {
          "type": "I/SigI",
          "value": 4.16
        },
        {
          "type": "Completeness",
          "value": 95.8
        },
        {
          "type": "Redundancy",
          "value": 3.68
        }
      ]
    },
    {
      "resolution_limits": [2.28,2.23],
      "number_observations": 1462,
      "number_observations_unique": 376,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1947
        },
        {
          "type": "I/SigI",
          "value": 4.50
        },
        {
          "type": "Completeness",
          "value": 96.7
        },
        {
          "type": "Redundancy",
          "value": 3.76
        }
      ]
    },
    {
      "resolution_limits": [2.34,2.28],
      "number_observations": 1688,
      "number_observations_unique": 428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1790
        },
        {
          "type": "I/SigI",
          "value": 4.89
        },
        {
          "type": "Completeness",
          "value": 96.8
        },
        {
          "type": "Redundancy",
          "value": 3.73
        }
      ]
    },
    {
      "resolution_limits": [2.40,2.34],
      "number_observations": 1555,
      "number_observations_unique": 376,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1749
        },
        {
          "type": "I/SigI",
          "value": 5.10
        },
        {
          "type": "Completeness",
          "value": 97.2
        },
        {
          "type": "Redundancy",
          "value": 3.76
        }
      ]
    },
    {
      "resolution_limits": [2.47,2.40],
      "number_observations": 1680,
      "number_observations_unique": 397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1450
        },
        {
          "type": "I/SigI",
          "value": 6.24
        },
        {
          "type": "Completeness",
          "value": 96.8
        },
        {
          "type": "Redundancy",
          "value": 3.73
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.47],
      "number_observations": 1529,
      "number_observations_unique": 403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1474
        },
        {
          "type": "I/SigI",
          "value": 6.48
        },
        {
          "type": "Completeness",
          "value": 96.6
        },
        {
          "type": "Redundancy",
          "value": 3.72
        }
      ]
    },
    {
      "resolution_limits": [2.63,2.55],
      "number_observations": 1593,
      "number_observations_unique": 368,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1198
        },
        {
          "type": "I/SigI",
          "value": 6.73
        },
        {
          "type": "Completeness",
          "value": 96.8
        },
        {
          "type": "Redundancy",
          "value": 3.75
        }
      ]
    },
    {
      "resolution_limits": [2.73,2.63],
      "number_observations": 1584,
      "number_observations_unique": 370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1208
        },
        {
          "type": "I/SigI",
          "value": 7.23
        },
        {
          "type": "Completeness",
          "value": 97.1
        },
        {
          "type": "Redundancy",
          "value": 3.73
        }
      ]
    },
    {
      "resolution_limits": [2.83,2.73],
      "number_observations": 1615,
      "number_observations_unique": 364,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1034
        },
        {
          "type": "I/SigI",
          "value": 8.10
        },
        {
          "type": "Completeness",
          "value": 97.6
        },
        {
          "type": "Redundancy",
          "value": 3.78
        }
      ]
    },
    {
      "resolution_limits": [2.97,2.83],
      "number_observations": 1481,
      "number_observations_unique": 372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1087
        },
        {
          "type": "I/SigI",
          "value": 9.39
        },
        {
          "type": "Completeness",
          "value": 96.6
        },
        {
          "type": "Redundancy",
          "value": 3.75
        }
      ]
    },
    {
      "resolution_limits": [3.13,2.97],
      "number_observations": 1793,
      "number_observations_unique": 379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0875
        },
        {
          "type": "I/SigI",
          "value": 10.47
        },
        {
          "type": "Completeness",
          "value": 97.9
        },
        {
          "type": "Redundancy",
          "value": 3.79
        }
      ]
    },
    {
      "resolution_limits": [3.33,3.13],
      "number_observations": 1462,
      "number_observations_unique": 374,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0796
        },
        {
          "type": "I/SigI",
          "value": 11.03
        },
        {
          "type": "Completeness",
          "value": 97.4
        },
        {
          "type": "Redundancy",
          "value": 3.72
        }
      ]
    },
    {
      "resolution_limits": [3.59,3.33],
      "number_observations": 1629,
      "number_observations_unique": 365,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0682
        },
        {
          "type": "I/SigI",
          "value": 12.72
        },
        {
          "type": "Completeness",
          "value": 95.8
        },
        {
          "type": "Redundancy",
          "value": 3.60
        }
      ]
    },
    {
      "resolution_limits": [3.96,3.59],
      "number_observations": 1543,
      "number_observations_unique": 368,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0648
        },
        {
          "type": "I/SigI",
          "value": 14.88
        },
        {
          "type": "Completeness",
          "value": 97.9
        },
        {
          "type": "Redundancy",
          "value": 3.61
        }
      ]
    },
    {
      "resolution_limits": [4.53,3.96],
      "number_observations": 1500,
      "number_observations_unique": 357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0596
        },
        {
          "type": "I/SigI",
          "value": 15.34
        },
        {
          "type": "Completeness",
          "value": 97.3
        },
        {
          "type": "Redundancy",
          "value": 3.62
        }
      ]
    },
    {
      "resolution_limits": [5.69,4.53],
      "number_observations": 1542,
      "number_observations_unique": 357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0624
        },
        {
          "type": "I/SigI",
          "value": 15.58
        },
        {
          "type": "Completeness",
          "value": 97.8
        },
        {
          "type": "Redundancy",
          "value": 3.60
        }
      ]
    },
    {
      "resolution_limits": [27.794,5.69],
      "number_observations": 1557,
      "number_observations_unique": 358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0597
        },
        {
          "type": "I/SigI",
          "value": 16.34
        },
        {
          "type": "Completeness",
          "value": 97.5
        },
        {
          "type": "Redundancy",
          "value": 3.72
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 27.794 27.794 2.180
High resolution limit [Å] 2.100 5.690 2.130
R(merge) 0.0772 0.0597 0.2539
Completeness [%] 97.0 97.5 95.9
Multiplicity 3.7 3.7 3.7


Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å] R(merge) Completeness [%] Multiplicity
27.794-5.690 0.0597 97.5 3.7
5.690-4.530 0.0624 97.8 3.6
4.530-3.960 0.0596 97.3 3.6
3.960-3.590 0.0648 97.9 3.6
3.590-3.330 0.0682 95.8 3.6
3.330-3.130 0.0796 97.4 3.7
3.130-2.970 0.0875 97.9 3.8
2.970-2.830 0.1087 96.6 3.8
2.830-2.730 0.1034 97.6 3.8
2.730-2.630 0.1208 97.1 3.7
2.630-2.550 0.1198 96.8 3.8
2.550-2.470 0.1474 96.6 3.7
2.470-2.400 0.1450 96.8 3.7
2.400-2.340 0.1749 97.2 3.8
2.340-2.280 0.1790 96.8 3.7
2.280-2.230 0.1947 96.7 3.8
2.230-2.180 0.2169 95.8 3.7
2.180-2.130 0.2539 95.9 3.7
2.130-2.100 0.2960 97.3 3.7