Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 6x6h.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": "2819fe11045a0579bd1bf3b82a692a79",
  "space_group_name": "P 2 21 21",
  "unit_cell": {
    "a": 82.148,
    "b": 85.226,
    "c": 98.841,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.8750],
    "number_observations_unique": 57068,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.380
      },
      {
        "type": "R(meas)",
        "value": 0.387
      },
      {
        "type": "R(pim)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 2.000
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 28.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.910,1.880],
      "number_observations_unique": 2805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.065
        },
        {
          "type": "R(meas)",
          "value": 3.138
        },
        {
          "type": "R(pim)",
          "value": 0.656
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 22.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.339
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.910],
      "number_observations_unique": 2820,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.476
        },
        {
          "type": "R(meas)",
          "value": 2.528
        },
        {
          "type": "R(pim)",
          "value": 0.498
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 25.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.451
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.950],
      "number_observations_unique": 2809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.337
        },
        {
          "type": "R(meas)",
          "value": 2.376
        },
        {
          "type": "R(pim)",
          "value": 0.426
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 30.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.617
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.980],
      "number_observations_unique": 2799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.172
        },
        {
          "type": "R(meas)",
          "value": 2.207
        },
        {
          "type": "R(pim)",
          "value": 0.390
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 30.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.712
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.030],
      "number_observations_unique": 2846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.878
        },
        {
          "type": "R(meas)",
          "value": 1.909
        },
        {
          "type": "R(pim)",
          "value": 0.340
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 30.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.788
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.070],
      "number_observations_unique": 2839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.472
        },
        {
          "type": "R(meas)",
          "value": 1.496
        },
        {
          "type": "R(pim)",
          "value": 0.266
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 30.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.843
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.120],
      "number_observations_unique": 2816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.434
        },
        {
          "type": "R(meas)",
          "value": 1.458
        },
        {
          "type": "R(pim)",
          "value": 0.265
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.857
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.170],
      "number_observations_unique": 2833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.180
        },
        {
          "type": "R(meas)",
          "value": 1.203
        },
        {
          "type": "R(pim)",
          "value": 0.231
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 26.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.878
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.230],
      "number_observations_unique": 2848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.063
        },
        {
          "type": "R(meas)",
          "value": 1.082
        },
        {
          "type": "R(pim)",
          "value": 0.199
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 28.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.913
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.290],
      "number_observations_unique": 2836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.915
        },
        {
          "type": "R(meas)",
          "value": 0.930
        },
        {
          "type": "R(pim)",
          "value": 0.166
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 30.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.370],
      "number_observations_unique": 2814,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.819
        },
        {
          "type": "R(meas)",
          "value": 0.833
        },
        {
          "type": "R(pim)",
          "value": 0.152
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 28.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.450],
      "number_observations_unique": 2846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.705
        },
        {
          "type": "R(meas)",
          "value": 0.718
        },
        {
          "type": "R(pim)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 27.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.965
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.550],
      "number_observations_unique": 2845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.576
        },
        {
          "type": "R(meas)",
          "value": 0.589
        },
        {
          "type": "R(pim)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 24.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.908
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.670],
      "number_observations_unique": 2821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.469
        },
        {
          "type": "R(meas)",
          "value": 0.479
        },
        {
          "type": "R(pim)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 23.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.810],
      "number_observations_unique": 2861,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "R(meas)",
          "value": 0.390
        },
        {
          "type": "R(pim)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 31.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.210,2.980],
      "number_observations_unique": 2879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        },
        {
          "type": "R(meas)",
          "value": 0.280
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 31.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.540,3.210],
      "number_observations_unique": 2884,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "R(meas)",
          "value": 0.199
        },
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 28.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.050,3.540],
      "number_observations_unique": 2913,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.127
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.100,4.050],
      "number_observations_unique": 2892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 26.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.100],
      "number_observations_unique": 3062,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 27.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.950
High resolution limit [Å]	1.875	5.100	1.910
R(merge)	0.3800	0.0980	2.4760
R(meas)	0.3870	0.1000	2.5280
R(pim)	0.0720	0.0190	0.4980
CC(1/2)	-	0.999	0.451
Completeness [%]	99.7	98.6	99.6
Multiplicity	28.1	27.6	25.1

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	5.100	0.0980	0.1000	0.0190	0.999	98.6	27.6
5.100	-	4.050	0.0890	0.0910	0.0170	0.999	98.6	26.1
4.050	-	3.540	0.1250	0.1270	0.0230	0.998	100.0	29.9
3.540	-	3.210	0.1960	0.1990	0.0370	0.996	99.9	28.4
3.210	-	2.980	0.2760	0.2800	0.0490	0.994	100.0	31.4
2.980	-	2.810	0.3840	0.3900	0.0690	0.990	99.8	31.0
2.810	-	2.670	0.4690	0.4790	0.0960	0.974	99.1	23.9
2.670	-	2.550	0.5760	0.5890	0.1180	0.908	99.0	24.1
2.550	-	2.450	0.7050	0.7180	0.1350	0.965	99.9	27.2
2.450	-	2.370	0.8190	0.8330	0.1520	0.951	99.9	28.9
2.370	-	2.290	0.9150	0.9300	0.1660	0.943	99.9	30.0
2.290	-	2.230	1.0630	1.0820	0.1990	0.913	99.8	28.6
2.230	-	2.170	1.1800	1.2030	0.2310	0.878	99.9	26.5
2.170	-	2.120	1.4340	1.4580	0.2650	0.857	100.0	29.1
2.120	-	2.070	1.4720	1.4960	0.2660	0.843	100.0	30.6
2.070	-	2.030	1.8780	1.9090	0.3400	0.788	100.0	30.3
2.030	-	1.980	2.1720	2.2070	0.3900	0.712	100.0	30.7
1.980	-	1.950	2.3370	2.3760	0.4260	0.617	99.9	30.1
1.950	-	1.910	2.4760	2.5280	0.4980	0.451	99.6	25.1
1.910	-	1.880	3.0650	3.1380	0.6560	0.339	99.4	22.5