Data quality metrics extracted from 4iit.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": "7b6604a41ac77b603db5c9ef598198fa",
  "space_group_name": "P 63 2 2",
  "unit_cell": {
    "a": 208.941,
    "b": 208.941,
    "c": 86.081,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97949],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,4.300],
    "number_observations_unique": 7908,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.111
      },
      {
        "type": "I/SigI",
        "value": 7.900
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 17.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [4.370,4.300],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.916
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 9.700
        }
      ]
    },
    {
      "resolution_limits": [4.450,4.370],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.951
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [4.540,4.450],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.881
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.700
        }
      ]
    },
    {
      "resolution_limits": [4.630,4.540],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.974
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.800
        }
      ]
    },
    {
      "resolution_limits": [4.730,4.630],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.789
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.500
        }
      ]
    },
    {
      "resolution_limits": [4.840,4.730],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.711
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.800
        }
      ]
    },
    {
      "resolution_limits": [4.960,4.840],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.591
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.800
        }
      ]
    },
    {
      "resolution_limits": [5.100,4.960],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.481
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.400
        }
      ]
    },
    {
      "resolution_limits": [5.250,5.100],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.326
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.800
        }
      ]
    },
    {
      "resolution_limits": [5.420,5.250],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.249
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.500
        }
      ]
    },
    {
      "resolution_limits": [5.610,5.420],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.700
        }
      ]
    },
    {
      "resolution_limits": [5.830,5.610],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.500
        }
      ]
    },
    {
      "resolution_limits": [6.100,5.830],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.600
        }
      ]
    },
    {
      "resolution_limits": [6.420,6.100],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.800
        }
      ]
    },
    {
      "resolution_limits": [6.820,6.420],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.600
        }
      ]
    },
    {
      "resolution_limits": [7.350,6.820],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.600
        }
      ]
    },
    {
      "resolution_limits": [8.080,7.350],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.700
        }
      ]
    },
    {
      "resolution_limits": [9.250,8.080],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 20.300
        }
      ]
    },
    {
      "resolution_limits": [11.630,9.250],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.800
        }
      ]
    },
    {
      "resolution_limits": [50.000,11.630],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.900
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 4.450
High resolution limit [Å] 4.300 11.630 4.370
R(merge) 0.1110 - 0.9510
Completeness [%] 100.0 100.0 100.0
Multiplicity 17.8 17.9 11.1


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
50.000-11.630 - 100.0 17.9
11.630-9.250 - 100.0 19.8
9.250-8.080 - 100.0 20.3
8.080-7.350 - 100.0 19.7
7.350-6.820 - 100.0 19.6
6.820-6.420 0.0480 100.0 19.6
6.420-6.100 0.0500 100.0 19.8
6.100-5.830 0.0690 100.0 19.6
5.830-5.610 0.1100 100.0 19.5
5.610-5.420 0.1780 100.0 19.7
5.420-5.250 0.2490 100.0 19.5
5.250-5.100 0.3260 100.0 19.8
5.100-4.960 0.4810 100.0 19.4
4.960-4.840 0.5910 100.0 18.8
4.840-4.730 0.7110 100.0 17.8
4.730-4.630 0.7890 100.0 16.5
4.630-4.540 0.9740 100.0 14.8
4.540-4.450 0.8810 100.0 12.7
4.450-4.370 0.9510 100.0 11.1
4.370-4.300 0.9160 99.7 9.7