Data quality metrics extracted from 4ts6.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": "661a0a84fb22427ed264f5a624cb23e8",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 32.08,
    "b": 38.70,
    "c": 131.37,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.99900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [65.68,1.920],
    "number_observations": 90891,
    "number_observations_unique": 13188,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "R(meas)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 12.390
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 6.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.920],
      "number_observations": 6649,
      "number_observations_unique": 1756,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.643
        },
        {
          "type": "R(meas)",
          "value": 0.751
        },
        {
          "type": "I/SigI",
          "value": 1.970
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.970],
      "number_observations": 6723,
      "number_observations_unique": 1769,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.397
        },
        {
          "type": "R(meas)",
          "value": 0.462
        },
        {
          "type": "I/SigI",
          "value": 3.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.020],
      "number_observations": 6314,
      "number_observations_unique": 1662,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.337
        },
        {
          "type": "R(meas)",
          "value": 0.394
        },
        {
          "type": "I/SigI",
          "value": 3.790
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.080],
      "number_observations": 6499,
      "number_observations_unique": 1709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.292
        },
        {
          "type": "R(meas)",
          "value": 0.340
        },
        {
          "type": "I/SigI",
          "value": 4.320
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.150],
      "number_observations": 5791,
      "number_observations_unique": 1519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.213
        },
        {
          "type": "R(meas)",
          "value": 0.248
        },
        {
          "type": "I/SigI",
          "value": 5.700
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.220],
      "number_observations": 6072,
      "number_observations_unique": 1592,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "R(meas)",
          "value": 0.219
        },
        {
          "type": "I/SigI",
          "value": 6.760
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.290],
      "number_observations": 5510,
      "number_observations_unique": 1444,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "R(meas)",
          "value": 0.182
        },
        {
          "type": "I/SigI",
          "value": 7.880
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.380],
      "number_observations": 5513,
      "number_observations_unique": 1454,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(meas)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 8.940
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.480],
      "number_observations": 5177,
      "number_observations_unique": 1365,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 10.440
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.720,2.590],
      "number_observations": 4900,
      "number_observations_unique": 1299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 13.160
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.860,2.720],
      "number_observations": 4720,
      "number_observations_unique": 1249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 14.990
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.860],
      "number_observations": 4399,
      "number_observations_unique": 1170,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 17.950
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.040],
      "number_observations": 4226,
      "number_observations_unique": 1136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 21.850
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.250],
      "number_observations": 3763,
      "number_observations_unique": 1020,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 24.530
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.840,3.510],
      "number_observations": 3445,
      "number_observations_unique": 928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 27.160
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [4.290,3.840],
      "number_observations": 3111,
      "number_observations_unique": 845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 27.990
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [4.960,4.290],
      "number_observations": 2745,
      "number_observations_unique": 760,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 29.130
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [6.070,4.960],
      "number_observations": 2437,
      "number_observations_unique": 632,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 28.360
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [8.590,6.070],
      "number_observations": 1926,
      "number_observations_unique": 500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 28.770
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [65.68,8.590],
      "number_observations": 971,
      "number_observations_unique": 269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 28.680
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 65.680 65.680 2.020
High resolution limit [Å] 1.920 8.590 1.970
R(merge) 0.0570 0.0250 0.3970
R(meas) 0.0660 0.0290 0.4620
Completeness [%] 99.6 95.7 100.0
Multiplicity 6.9 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%]
65.680-8.590 0.0250 0.0290 95.7
8.590-6.070 0.0260 0.0300 99.8
6.070-4.960 0.0270 0.0310 99.4
4.960-4.290 0.0330 0.0390 98.7
4.290-3.840 0.0370 0.0440 99.1
3.840-3.510 0.0390 0.0450 98.7
3.510-3.250 0.0430 0.0500 99.2
3.250-3.040 0.0490 0.0570 99.3
3.040-2.860 0.0620 0.0720 99.4
2.860-2.720 0.0780 0.0910 99.6
2.720-2.590 0.0880 0.1020 100.0
2.590-2.480 0.1150 0.1350 99.7
2.480-2.380 0.1390 0.1620 99.9
2.380-2.290 0.1560 0.1820 99.9
2.290-2.220 0.1880 0.2190 99.9
2.220-2.150 0.2130 0.2480 99.9
2.150-2.080 0.2920 0.3400 99.9
2.080-2.020 0.3370 0.3940 99.9
2.020-1.970 0.3970 0.4620 100.0
1.970-1.920 0.6430 0.7510 99.6