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

Data quality metrics extracted from 4zpk.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": "653099d4e577f812b60fc7cf4f525ece",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 65.746,
    "b": 65.746,
    "c": 245.929,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97929],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.600],
    "number_observations": 45153,
    "number_observations_unique": 12149,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "R(meas)",
        "value": 0.114
      },
      {
        "type": "R(pim)",
        "value": 0.059
      },
      {
        "type": "I/SigI",
        "value": 7.900
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 3.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.660,3.600],
      "number_observations_unique": 626,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.722
        },
        {
          "type": "R(meas)",
          "value": 0.852
        },
        {
          "type": "R(pim)",
          "value": 0.449
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.681
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.660],
      "number_observations_unique": 588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.644
        },
        {
          "type": "R(meas)",
          "value": 0.754
        },
        {
          "type": "R(pim)",
          "value": 0.392
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.740
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.730],
      "number_observations_unique": 590,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.615
        },
        {
          "type": "R(meas)",
          "value": 0.720
        },
        {
          "type": "R(pim)",
          "value": 0.372
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.763
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.800],
      "number_observations_unique": 647,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.506
        },
        {
          "type": "R(meas)",
          "value": 0.591
        },
        {
          "type": "R(pim)",
          "value": 0.304
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.865
        }
      ]
    },
    {
      "resolution_limits": [3.960,3.880],
      "number_observations_unique": 570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.380
        },
        {
          "type": "R(meas)",
          "value": 0.445
        },
        {
          "type": "R(pim)",
          "value": 0.230
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.892
        }
      ]
    },
    {
      "resolution_limits": [4.050,3.960],
      "number_observations_unique": 619,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.305
        },
        {
          "type": "R(meas)",
          "value": 0.356
        },
        {
          "type": "R(pim)",
          "value": 0.183
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [4.160,4.050],
      "number_observations_unique": 589,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "R(meas)",
          "value": 0.313
        },
        {
          "type": "R(pim)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [4.270,4.160],
      "number_observations_unique": 602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "R(meas)",
          "value": 0.233
        },
        {
          "type": "R(pim)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [4.390,4.270],
      "number_observations_unique": 631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "R(meas)",
          "value": 0.182
        },
        {
          "type": "R(pim)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [4.540,4.390],
      "number_observations_unique": 575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "R(pim)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.540],
      "number_observations_unique": 644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.146
        },
        {
          "type": "R(pim)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.890,4.700],
      "number_observations_unique": 578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.126
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [5.110,4.890],
      "number_observations_unique": 620,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [5.380,5.110],
      "number_observations_unique": 600,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [5.710,5.380],
      "number_observations_unique": 603,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [6.150,5.710],
      "number_observations_unique": 607,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [6.770,6.150],
      "number_observations_unique": 610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [7.750,6.770],
      "number_observations_unique": 621,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [9.750,7.750],
      "number_observations_unique": 608,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [50.000,9.750],
      "number_observations_unique": 621,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.730
High resolution limit [Å]	3.600	9.750	3.660
R(merge)	0.0970	0.0460	0.6440
R(meas)	0.1140	0.0550	0.7540
R(pim)	0.0590	0.0290	0.3920
CC(1/2)	-	0.985	0.740
Completeness [%]	99.5	97.3	99.5
Multiplicity	3.7	3.6	3.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	9.750	0.0460	0.0550	0.0290	0.985	97.3	3.6
9.750	-	7.750	0.0470	0.0540	0.0280	0.995	100.0	3.6
7.750	-	6.770	0.0690	0.0800	0.0410	0.992	99.4	3.7
6.770	-	6.150	0.0880	0.1040	0.0540	0.989	99.3	3.7
6.150	-	5.710	0.1000	0.1160	0.0600	0.989	99.5	3.7
5.710	-	5.380	0.1040	0.1210	0.0620	0.987	99.7	3.7
5.380	-	5.110	0.1040	0.1210	0.0620	0.991	99.5	3.8
5.110	-	4.890	0.1050	0.1230	0.0630	0.990	99.7	3.8
4.890	-	4.700	0.1080	0.1260	0.0650	0.992	99.7	3.8
4.700	-	4.540	0.1250	0.1460	0.0750	0.988	99.7	3.8
4.540	-	4.390	0.1370	0.1600	0.0820	0.981	99.7	3.8
4.390	-	4.270	0.1550	0.1820	0.0930	0.984	99.8	3.8
4.270	-	4.160	0.1990	0.2330	0.1200	0.975	99.7	3.8
4.160	-	4.050	0.2680	0.3130	0.1600	0.958	99.8	3.8
4.050	-	3.960	0.3050	0.3560	0.1830	0.943	99.7	3.8
3.960	-	3.880	0.3800	0.4450	0.2300	0.892	99.8	3.7
3.880	-	3.800	0.5060	0.5910	0.3040	0.865	99.8	3.7
3.800	-	3.730	0.6150	0.7200	0.3720	0.763	99.7	3.7
3.730	-	3.660	0.6440	0.7540	0.3920	0.740	99.5	3.7
3.660	-	3.600	0.7220	0.8520	0.4490	0.681	99.5	3.5