Data quality metrics extracted from 4tx4.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": "5d88ad7937a90db16aad2270f3b25ad1",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 41.830,
    "b": 64.640,
    "c": 87.113,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.00,1.950],
    "number_observations": 66981,
    "number_observations_unique": 17574,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "R(meas)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 16.790
      },
      {
        "type": "Completeness",
        "value": 98.500
      },
      {
        "type": "Redundancy",
        "value": 3.81
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.070,1.950],
      "number_observations": 9487,
      "number_observations_unique": 2734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.350
        },
        {
          "type": "R(meas)",
          "value": 0.407
        },
        {
          "type": "I/SigI",
          "value": 3.420
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 3.47
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.070],
      "number_observations": 10224,
      "number_observations_unique": 2654,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "R(meas)",
          "value": 0.265
        },
        {
          "type": "I/SigI",
          "value": 5.720
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.210],
      "number_observations": 9548,
      "number_observations_unique": 2463,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "R(meas)",
          "value": 0.185
        },
        {
          "type": "I/SigI",
          "value": 8.160
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.390],
      "number_observations": 8949,
      "number_observations_unique": 2298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "I/SigI",
          "value": 11.450
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.610],
      "number_observations": 8114,
      "number_observations_unique": 2081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 17.380
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.360,2.920],
      "number_observations": 7115,
      "number_observations_unique": 1846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 25.600
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.360],
      "number_observations": 6062,
      "number_observations_unique": 1573,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 36.560
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [5.740,4.100],
      "number_observations": 4792,
      "number_observations_unique": 1220,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 43.430
        },
        {
          "type": "Completeness",
          "value": 96.000
        }
      ]
    },
    {
      "resolution_limits": [30.00,5.740],
      "number_observations": 2690,
      "number_observations_unique": 705,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 42.830
        },
        {
          "type": "Completeness",
          "value": 89.100
        }
      ]
    }
  ]

}
  

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


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