Data quality metrics extracted from 3in6.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": "14fa5ab7ab6a8c6cfe00f066a48533a3",
  "space_group_name": "P 42 21 2",
  "unit_cell": {
    "a": 103.108,
    "b": 103.108,
    "c": 59.786,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91162,0.97936,0.97922],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.712,2.12],
    "number_observations_unique": 18788,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 16.010
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 7.12
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.20,2.12],
      "number_observations": 13800,
      "number_observations_unique": 3674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.554
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [2.28,2.20],
      "number_observations": 12044,
      "number_observations_unique": 3141,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.461
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.28],
      "number_observations": 14213,
      "number_observations_unique": 3692,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 98.90
        }
      ]
    },
    {
      "resolution_limits": [2.51,2.39],
      "number_observations": 12709,
      "number_observations_unique": 3303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.289
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [2.67,2.51],
      "number_observations": 13592,
      "number_observations_unique": 3530,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        },
        {
          "type": "I/SigI",
          "value": 6.7
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [2.88,2.67],
      "number_observations": 13648,
      "number_observations_unique": 3537,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "I/SigI",
          "value": 9.4
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [3.16,2.88],
      "number_observations": 13141,
      "number_observations_unique": 3396,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 14.7
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [3.62,3.16],
      "number_observations": 13641,
      "number_observations_unique": 3533,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 25.4
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [4.55,3.62],
      "number_observations": 13429,
      "number_observations_unique": 3477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 39.5
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [28.712,4.55],
      "number_observations": 13623,
      "number_observations_unique": 3538,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 49.8
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    }
  ]

}
  

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


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