Data quality metrics extracted from 4kxx.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": "622c8e26d6a162eee28cac69a23b9700",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 113.675,
    "b": 86.097,
    "c": 73.017,
    "alpha": 90.00,
    "beta": 125.43,
    "gamma": 90.00
  },
  "wavelengths": [0.98410],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,1.030],
    "number_observations_unique": 279021,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 15.480
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 3.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.080,1.030],
      "number_observations": 99526,
      "number_observations_unique": 36822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.534
        },
        {
          "type": "I/SigI",
          "value": 2.330
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [1.130,1.080],
      "number_observations": 91280,
      "number_observations_unique": 30799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.337
        },
        {
          "type": "I/SigI",
          "value": 3.810
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [1.180,1.130],
      "number_observations": 77472,
      "number_observations_unique": 25775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.242
        },
        {
          "type": "I/SigI",
          "value": 5.260
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [1.230,1.180],
      "number_observations": 65992,
      "number_observations_unique": 21861,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "I/SigI",
          "value": 6.300
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.230],
      "number_observations": 357866,
      "number_observations_unique": 116099,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 14.300
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.470,1.850],
      "number_observations": 86746,
      "number_observations_unique": 27900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 38.830
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [3.090,2.470],
      "number_observations": 31780,
      "number_observations_unique": 10017,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 52.850
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [3.710,3.090],
      "number_observations": 13271,
      "number_observations_unique": 4335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 58.440
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [4.330,3.710],
      "number_observations": 5989,
      "number_observations_unique": 2079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 57.870
        },
        {
          "type": "Completeness",
          "value": 91.400
        }
      ]
    },
    {
      "resolution_limits": [10.000,4.330],
      "number_observations": 9282,
      "number_observations_unique": 3157,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 58.870
        },
        {
          "type": "Completeness",
          "value": 87.700
        }
      ]
    },
    {
      "resolution_limits": [20.000,10.000],
      "number_observations": 470,
      "number_observations_unique": 177,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 55.880
        },
        {
          "type": "Completeness",
          "value": 60.200
        }
      ]
    },
    {
      "resolution_limits": [30.000,20.000],
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [30,30.000],
      "quality_factors": [

      ]
    }
  ]

}
  

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


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