Data quality metrics extracted from 4ys3.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": "25675273fd1dc106ad987fafaaa7f731",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 105.51,
    "b": 109.62,
    "c": 181.23,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.540,3.000],
    "number_observations": 291877,
    "number_observations_unique": 42733,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.115
      },
      {
        "type": "I/SigI",
        "value": 8.800
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 6.780
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.110,3.000],
      "number_observations": 30325,
      "number_observations_unique": 4223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.539
        },
        {
          "type": "I/SigI",
          "value": 2.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.140
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.110],
      "number_observations": 30418,
      "number_observations_unique": 4226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.413
        },
        {
          "type": "I/SigI",
          "value": 3.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.140
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.230],
      "number_observations": 29933,
      "number_observations_unique": 4223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.300
        },
        {
          "type": "I/SigI",
          "value": 4.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.050
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.380],
      "number_observations": 29115,
      "number_observations_unique": 4229,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "I/SigI",
          "value": 5.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.820
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.560],
      "number_observations": 28987,
      "number_observations_unique": 4251,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "I/SigI",
          "value": 6.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.760
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.780],
      "number_observations": 28448,
      "number_observations_unique": 4252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 8.200
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.610
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.070],
      "number_observations": 28413,
      "number_observations_unique": 4268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 11.400
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.620
        }
      ]
    },
    {
      "resolution_limits": [5.130,4.480],
      "number_observations": 28809,
      "number_observations_unique": 4286,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 12.600
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.690
        }
      ]
    },
    {
      "resolution_limits": [6.460,5.130],
      "number_observations": 29607,
      "number_observations_unique": 4349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 13.300
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.780
        }
      ]
    },
    {
      "resolution_limits": [47.540,6.460],
      "number_observations": 27822,
      "number_observations_unique": 4426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 21.800
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 6.220
        }
      ]
    }
  ]

}
  

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


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